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Indole

Athanor · official

C8H7N · 117.15 g/mol

IUPAC name: 1H-indole

Also called benzopyrrole, 1-benzazole, tryptophan ring

Rings
Open in Athanor
The structure of Indole
Drawn from its SMILES with RDKit
CorrosiveAcute toxicityHarmful or irritantDangerHarmful if swallowed · Toxic in contact with skin · Causes serious eye damage

Names and identifiers

IUPAC name
1H-indole
Synonyms
benzopyrrole, 1-benzazole, tryptophan ring
+ 37 more

1H-Indole, 2,3-Benzopyrrole, Indol, 1-Azaindene, 1-Benzazole, Ketole, Benzopyrrole, FEMA No. 2593, DTXSID0020737, 8724FJW4M5, NSC-1964, DTXCID40737, CHEBI:16881, RefChem:5904, CHEBI:22728, CHEBI:35581, Indole, 3-Benzopyrrole, 1-benzazole, 204-420-7, 2,3-Benzopyrole, Caswell No. 498B, Indol [German], Indole (natural), 1-Benzo(b)pyrrole, 1H-Benzo[b]pyrrole, MFCD00005607, CCRIS 4421, HSDB 599, EPA Pesticide Chemical Code 025000, Benzo[b]pyrrole, AI3-01540, CHEMBL15844, NCGC00167539-01, IND, CAS-120-72-9, NSC 1964, EINECS 204-420-7, benzazole

Molecular formula
C8H7N
Empirical formula
C8H7N
Molecular weight
117.15 g/mol
Exact mass
117.05785
CAS number
120-72-9
PubChem CID
798
Canonical SMILES
C1=CC=C2C(=C1)C=CN2
Isomeric SMILES
C1=CC=C2C(=C1)C=CN2
InChI
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
InChIKey
SIKJAQJRHWYJAI-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity
Appearance
Colorless, shiny flakes[2]
4 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–Dry Powder; Liquid[1] EPA Chemical Data Reporting (CDR)
–Colorless to yellowish scales, turning red on exposure to light and air.[2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 12th ed. New York, NY: Van Nostrand Rheinhold Co., 1993, p. 634
–WHITE CRYSTALLINE SOLID[2] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 270
–shownColorless, shiny flakes[2] Hazardous Substances Data Bank (HSDB)cites Gerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA14 167
Odor
Light jasmine odor[2]
3 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–ALMOST FLORAL ODOR WHEN HIGHLY PURIFIED, OTHERWISE EXHIBITS CHARACTERISTIC ODOR OF FECES[2] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 271
–Unpleasant odor in high concentration but pleasant in dilute solution.[2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 12th ed. New York, NY: Van Nostrand Rheinhold Co., 1993, p. 634
–shownLight jasmine odor[2] Hazardous Substances Data Bank (HSDB)cites Gerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA14 167
Melting point
Reported, but no value passed the checks.
The 2 values and why
  • Heat of Formation= 1.5660X10+8 J/kmol (could not be read; source [2])
  • Heat of Fusion at the Melting Point= 9.0000X10+6 J/kmol (could not be read; source [2])
Solubility in water
1 G IN 2 ML OF 70% ALC[2]
3 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–shown1 G IN 2 ML OF 70% ALC[2] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 270
–Soluble in fixed oils; insoluble in mineral oil and glycerol.[2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 12th ed. New York, NY: Van Nostrand Rheinhold Co., 1993, p. 634
–For more Solubility (Complete) data for INDOLE (6 total), please visit the HSDB record page.[2] Hazardous Substances Data Bank (HSDB)
log P
Log P= 2.14[2]
pKa
Reported, but no value passed the checks.
The value and why
  • pKa (basic)= -2.4 (could not be read; source [2])

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
9
Rings
2
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0
H-bond donors
1
H-bond acceptors
0
Rotatable bonds
0
TPSA (Ų)
15.8
Formal charge
0
XLogP3
2.1 PubChem
Complexity
101 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C82.02%
  • H6.02%
  • N11.96%

Isotope pattern

100%117.0589.1%118.061119.064

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
2.17 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.67 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.74 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 117.15
  • log P ≤ 5 (Crippen): 2.17
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 0

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 1,996 company reports to ECHA. Source [3].

  • Corrosive
  • Acute toxicity
  • Harmful or irritant
  • H302Harmful if swallowed
  • H311Toxic in contact with skin (99% of reports)
  • H318Causes serious eye damage (11.6% of reports)

Precautionary statements: P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P316, P317, P321, P330, P361+P364, P405, P501

Safety data sheets on the supplier’s page: Angene Chemical, VladaChem, DC Chemicals.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
  2. [2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  3. [3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  4. [4]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  8. [8]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  9. [9]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  10. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  11. ·Literature on PubChem

Data last updated 2026-10-14.