1-benzyl-1H-indole-5-carbonitrile

• ChemBase ID: 58709
• Molecular Formular: C16H12N2
• Molecular Mass: 232.27988
• Monoisotopic Mass: 232.10004839
• SMILES: c1(ccc2c(c1)ccn2Cc1ccccc1)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)ccn2Cc1ccccc1
• InChI: InChI=1S/C16H12N2/c17-11-14-6-7-16-15(10-14)8-9-18(16)12-13-4-2-1-3-5-13/h1-10H,12H2
• InChIKey: XZCSETGZSGBGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-indole-5-carbonitrile
• IUPAC Traditional name: 1-benzylindole-5-carbonitrile
• Synonyms: 1-Benzyl-1H-indole-5-carbonitrile

Database IDs

• CAS Number: 80531-13-1
• MDL Number: MFCD15200964
• PubChem SID: 162063472
• PubChem CID: 16114683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8762531
• LogD (pH = 7.4): 3.8762531
• Log P: 3.8762531
• Molar Refractivity: 72.3754 cm^3
• Polarizability: 28.834372 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false