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

• ChemBase ID: 268237
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: [nH]1c(c(c2c1cccc2)CC#N)C
• Canonical SMILES: N#CCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C11H10N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6H2,1H3
• InChIKey: BBQKWCPGVNOHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277097
• PubChem SID: 164324147
• PubChem CID: 2802388

CALCULATED PROPERTIES

• Acid pKa: 14.3422
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9672663
• LogD (pH = 7.4): 1.9672662
• Log P: 1.9672663
• Molar Refractivity: 52.5811 cm^3
• Polarizability: 20.875113 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%