2-(1H-indol-1-yl)benzonitrile

• ChemBase ID: 73948
• Molecular Formular: C15H10N2
• Molecular Mass: 218.2533
• Monoisotopic Mass: 218.08439833
• SMILES: n1(c2c(cccc2)cc1)c1ccccc1C#N
• Canonical SMILES: N#Cc1ccccc1n1ccc2c1cccc2
• InChI: InChI=1S/C15H10N2/c16-11-13-6-2-4-8-15(13)17-10-9-12-5-1-3-7-14(12)17/h1-10H
• InChIKey: YOWVTEBFRUVRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)benzonitrile
• IUPAC Traditional name: 2-(indol-1-yl)benzonitrile
• Synonyms: 1-(2-Cyanophenyl)indole

Database IDs

• MDL Number: MFCD01313377
• PubChem SID: 162038867
• PubChem CID: 2735871

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4714
• LogD (pH = 7.4): 3.4714
• Log P: 3.4714
• Molar Refractivity: 77.8597 cm^3
• Polarizability: 27.81072 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112°C