2-(4-methoxy-1H-indol-3-yl)acetonitrile

• ChemBase ID: 247923
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: [nH]1cc(c2c1cccc2OC)CC#N
• Canonical SMILES: N#CCc1c[nH]c2c1c(OC)ccc2
• InChI: InChI=1S/C11H10N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5H2,1H3
• InChIKey: DHOVDDVYXBMXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(4-methoxy-1H-indol-3-yl)acetonitrile
• Synonyms: 2-(4-methoxy-1H-indol-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD09751226
• PubChem SID: 164303833
• PubChem CID: 119406

CALCULATED PROPERTIES

• Acid pKa: 14.007336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6100338
• LogD (pH = 7.4): 1.6100336
• Log P: 1.6100338
• Molar Refractivity: 53.8946 cm^3
• Polarizability: 21.58943 Å^3
• Polar Surface Area: 48.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.575

Product Information

• Purity: 95%