1-ethyl-1H-indole-3-carbonitrile

• ChemBase ID: 308214
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: c1(cn(c2c1cccc2)CC)C#N
• Canonical SMILES: N#Cc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C11H10N2/c1-2-13-8-9(7-12)10-5-3-4-6-11(10)13/h3-6,8H,2H2,1H3
• InChIKey: CSYGELDKHGSKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-indole-3-carbonitrile
• IUPAC Traditional name: 1-ethylindole-3-carbonitrile
• Synonyms: 1-ethyl-1H-indole-3-carbonitrile

Database IDs

• CAS Number: 128200-45-3
• MDL Number: MFCD03819703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.508588
• LogD (pH = 7.4): 2.508588
• Log P: 2.508588
• Molar Refractivity: 52.5114 cm^3
• Polarizability: 21.040905 Å^3
• Polar Surface Area: 28.72 Å^2