Indole-3-acetonitrile

C10H8N2CAS 771-51-7156.19 g/mol

Open in Covalent MOL file
NNH
Nitrile

Properties

Molecular formula
C10H8N2
Molar mass
156.19 g/mol
Exact mass
156.0687 Da
Melting point
34.5–36 °C
Boiling point
160 °C (at 0.2 Torr)
logP
2.23Crippen estimate
Polar surface area
39.6 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, P501

Identifiers

CAS number
771-51-7
SMILES
N#CCc1c[nH]c2ccccc12
InChIKey
DMCPFOBLJMLSNX-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 1H-Indole-3-acetonitrile
  • 3-Indolylacetonitrile
  • Indoleacetonitrile
  • Indolylacetonitrile
  • 3-(Cyanomethyl)indole
  • IAN
  • 3-Cyanomethyl-1H-indole
  • NSC 523272
  • (1H-Indol-3-yl)acetonitrile
  • 2-(1H-Indol-3-yl)acetonitrile

Work with Indole-3-acetonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,3′-Diindolylmethane1968-05-462 % similar 6-Fluoro-1H-indole-3-acetonitrile2341-25-561 % similar 2-(5-Methoxy-1H-indol-3-yl)acetonitrile2436-17-158 % similar 6-Methoxy-1H-indole-3-acetonitrile23084-35-756 % similar Indole-3-carbinol700-06-156 % similar 2-[5-(Benzyloxy)-1H-indol-3-yl]acetonitrile2436-15-956 % similar 3-(2-Bromoethyl)indole3389-21-755 % similar Tryptophol526-55-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,2'-Bipyridine366-18-7 4,4′-Bipyridine553-26-4 2,4'-Bipyridine581-47-5 2,3'-Bipyridine581-50-0 o-Phenylenediacetonitrile613-23-0 1,2-Benzenediacetonitrile613-73-0 1,4-Benzenediacetonitrile622-75-3 1,3-Benzenediacetonitrile626-22-2

Elsewhere

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