(2E)-2-cyano-3-(1-methyl-1H-indol-3-yl)prop-2-enamide

• ChemBase ID: 124364
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1(cn(c2c1cccc2)C)/C=C(/C(=O)N)\C#N
• Canonical SMILES: N#C/C(=C\c1cn(c2c1cccc2)C)/C(=O)N
• InChI: InChI=1S/C13H11N3O/c1-16-8-10(6-9(7-14)13(15)17)11-4-2-3-5-12(11)16/h2-6,8H,1H3,(H2,15,17)/b9-6+
• InChIKey: LGYVLFHACJJYFY-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-(1-methyl-1H-indol-3-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
• Synonyms: (E)-2-cyano-3-(1-methyl-1H-indol-3-yl)acrylamide

Database IDs

• PubChem SID: 162218717
• PubChem CID: 5967402

CALCULATED PROPERTIES

• Acid pKa: 10.344124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4634457
• LogD (pH = 7.4): 1.4638804
• Log P: 1.4634403
• Molar Refractivity: 65.9189 cm^3
• Polarizability: 25.547783 Å^3
• Polar Surface Area: 71.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true