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Indoline

Athanor · official

C8H9N · 119.16 g/mol

IUPAC name: 2,3-dihydro-1H-indole

Also called 2,3-dihydroindole

Rings
Open in Athanor
The structure of Indoline
Drawn from its SMILES with RDKit
Harmful or irritantWarningHarmful if swallowed · Causes skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
2,3-dihydro-1H-indole
Synonyms
2,3-dihydroindole, 2,3-Dihydro-1H-indole, 2,3-DIHYDROINDOLE
+ 35 more

1H-Indole, 2,3-dihydro-, 6DPT9AB2NK, CHEBI:43295, DTXSID9052133, RefChem:790979, DTXCID4030702, 207-816-8, 1-Azaindan, Dihydroindole, Azaindane, 1H-Indole, dihydro-, MFCD00005705, aza-indane, indoline-, Indoline, 19, BRN 0111915, SCHEMBL5629, Indoline, ReagentPlus(R), 99%, AC-531, P19974, EINECS 207-816-8, AI3-39164, 1-Azaindan; 1H-Indoline; 2,3-Dihydro-1H-indole; 2,3-Dihydroindole;, Indole, 2,3-dihydro-, UNII-6DPT9AB2NK, FT-0627227, 2,3-dihydro-1 H-indole, SCHEMBL19677, SCHEMBL19678, SCHEMBL19679, SCHEMBL27008, 5-20-06-00238 (Beilstein Handbook Reference), BIDD:GT0113, SCHEMBL104221, SCHEMBL104509

Molecular formula
C8H9N
Empirical formula
C8H9N
Molecular weight
119.16 g/mol
Exact mass
119.07350
CAS number
496-15-1
PubChem CID
10328
Canonical SMILES
C1CNC2=CC=CC=C21
Isomeric SMILES
C1CNC2=CC=CC=C21
InChI
InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
InChIKey
LPAGFVYQRIESJQ-UHFFFAOYSA-N
Molfile

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

Calculated

Heavy atoms
9
Rings
2
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.25
H-bond donors
1
H-bond acceptors
1
Rotatable bonds
0
TPSA (Ų)
12
Formal charge
0
XLogP3
1.9 PubChem
Complexity
101 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C80.63%
  • H7.61%
  • N11.75%

Isotope pattern

100%119.0739.1%120.077121.080

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
1.65 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.11 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.92 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 119.17
  • log P ≤ 5 (Crippen): 1.65
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 1

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

Warning

Most widely reported: 11 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H302Harmful if swallowed (54.5% of reports)
  • H315Causes skin irritation (72.7% of reports)
  • H319Causes serious eye irritation (72.7% of reports)
  • H335May cause respiratory irritation (63.6% of reports)

Precautionary statements: P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (2)
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 18.2% (2 of 11) of reports.
  • [1] European Chemicals Agency (ECHA) · 11 reports · WarningH302, H315, H319, H335

Safety data sheets on the supplier’s page: Thermo Fisher Scientific, INTERBIOSCREEN, 001Chemical.

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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank Europe · 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. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.