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

• ChemBase ID: 288693
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: N#CCc1cn(C)c2c1cccc2
• Canonical SMILES: N#CCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C11H10N2/c1-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3
• InChIKey: DHAXZZYQEUESTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51584-17-9
• MDL Number: MFCD09038157
• PubChem SID: 180674224
• PubChem CID: 10654720

CALCULATED PROPERTIES

• Acid pKa: 14.268317
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.991381
• LogD (pH = 7.4): 1.9913809
• Log P: 1.991381
• Molar Refractivity: 52.3281 cm^3
• Polarizability: 20.873514 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%