2-Phenylindole-3-acetonitrile

C16H12N2CAS 27005-52-3232.29 g/mol

Open in Covalent MOL file
NHN
Nitrile

Properties

Molecular formula
C16H12N2
Molar mass
232.29 g/mol
Exact mass
232.1000 Da
logP
3.90Crippen estimate
Polar surface area
39.6 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
27005-52-3
SMILES
C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)CC#N
InChIKey
CNAHOBNLHXZPRN-UHFFFAOYSA-N
InChI
InChI=1S/C16H12N2/c17-11-10-14-13-8-4-5-9-15(13)18-16(14)12-6-2-1-3-7-12/h1-9,18H,10H2

Weigh it out

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

Work with 2-Phenylindole-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

2-Phenylindole-3-carboxaldehyde25365-71-345 % similar Indole-3-acetonitrile771-51-744 % similar 3-Phenyl-9H-carbazole103012-26-642 % similar 2-Phenyl-9H-carbazole88590-00-542 % similar 1,2,3,4-Tetrahydrocarbazole942-01-842 % similar Carbazole86-74-842 % similar 4-Biphenylacetonitrile31603-77-742 % similar 6,7,8,9,10,11-Hexahydro-5H-cycloocta[B]indole22793-63-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Bis(pyrid-4-yl)benzene113682-56-7 2,3-Diphenylbutanedinitrile15146-07-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook