chempirical

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

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

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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 6-Methoxy-1H-indole-3-acetonitrile23084-35-756 % similar Indole-3-carbinol700-06-156 % similar 3-(2-Bromoethyl)indole3389-21-755 % similar Tryptophol526-55-655 % similar Tryptamine61-54-155 % similar Indole-3-acetaldehyde2591-98-251 % 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 1,2-Benzenediacetonitrile613-73-0 1,4-Benzenediacetonitrile622-75-3 1,3-Benzenediacetonitrile626-22-2

Elsewhere

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