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

• ChemBase ID: 306067
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1ccc2c(c1)c(cn2OC)CC#N
• Canonical SMILES: N#CCc1cn(c2c1cccc2)OC
• InChI: InChI=1S/C11H10N2O/c1-14-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3
• InChIKey: LIJIPBYXIXTNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methoxy-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(1-methoxyindol-3-yl)acetonitrile
• Synonyms: 1-Methoxy-1H-indole-3-acetonitrile; Caulilexin C

Database IDs

• CAS Number: 30536-48-2

CALCULATED PROPERTIES

• Acid pKa: 13.413077
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4733607
• LogD (pH = 7.4): 1.4733602
• Log P: 1.4733607
• Molar Refractivity: 55.089 cm^3
• Polarizability: 21.592136 Å^3
• Polar Surface Area: 37.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil