1-ethyl-2-methyl-1H-indole-3-carbonitrile

• ChemBase ID: 308003
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: c1(c(n(c2c1cccc2)CC)C)C#N
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC
• InChI: InChI=1S/C12H12N2/c1-3-14-9(2)11(8-13)10-6-4-5-7-12(10)14/h4-7H,3H2,1-2H3
• InChIKey: GISWIGCXCMKUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methyl-1H-indole-3-carbonitrile
• IUPAC Traditional name: 1-ethyl-2-methylindole-3-carbonitrile
• Synonyms: 1-ethyl-2-methyl-1H-indole-3-carbonitrile

Database IDs

• CAS Number: 917207-79-5
• MDL Number: MFCD09723015

CALCULATED PROPERTIES

• Polar Surface Area: 28.72 Å^2
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7081494
• LogD (pH = 7.4): 2.7081494
• Log P: 2.7081494
• Molar Refractivity: 57.6611 cm^3
• Polarizability: 22.804081 Å^3