2-(6-methyl-1H-indol-3-yl)acetonitrile

• ChemBase ID: 266026
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: [nH]1c2c(c(c1)CC#N)ccc(c2)C
• Canonical SMILES: N#CCc1c[nH]c2c1ccc(c2)C
• InChI: InChI=1S/C11H10N2/c1-8-2-3-10-9(4-5-12)7-13-11(10)6-8/h2-3,6-7,13H,4H2,1H3
• InChIKey: QJQHTXRQOBKWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methyl-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(6-methyl-1H-indol-3-yl)acetonitrile
• Synonyms: 2-(6-methyl-1H-indol-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD11048378
• PubChem SID: 164321936
• PubChem CID: 344469

CALCULATED PROPERTIES

• Acid pKa: 14.377094
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2811263
• LogD (pH = 7.4): 2.2811263
• Log P: 2.2811263
• Molar Refractivity: 52.4726 cm^3
• Polarizability: 20.87564 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%