2-(7-methyl-1H-indol-3-yl)acetonitrile

• ChemBase ID: 277619
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: [nH]1c2c(c(c1)CC#N)cccc2C
• Canonical SMILES: Cc1cccc2c1[nH]cc2CC#N
• InChI: InChI=1S/C11H10N2/c1-8-3-2-4-10-9(5-6-12)7-13-11(8)10/h2-4,7,13H,5H2,1H3
• InChIKey: LLHXXGYXFMACFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methyl-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(7-methyl-1H-indol-3-yl)acetonitrile
• Synonyms: 2-(7-methyl-1H-indol-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD04972089
• PubChem SID: 164333529
• PubChem CID: 24905123

CALCULATED PROPERTIES

• Acid pKa: 14.492178
• 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: 20.87731 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%