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

• ChemBase ID: 112012
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: NC(=O)/C(=C\c1c[nH]c2c1cccc2)/C#N
• Canonical SMILES: N#C/C(=C/c1c[nH]c2c1cccc2)/C(=O)N
• InChI: InChI=1S/C12H9N3O/c13-6-8(12(14)16)5-9-7-15-11-4-2-1-3-10(9)11/h1-5,7,15H,(H2,14,16)
• InChIKey: NLJUQIIPXVMEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(1H-indol-3-yl)prop-2-enamide
• IUPAC Traditional name: 2-cyano-3-(1H-indol-3-yl)prop-2-enamide
• Synonyms: 2-CYANO-3(3'-INDOLYL)ACRYLAMIDE

Database IDs

• CAS Number: 6940-85-8
• PubChem SID: 162096909
• PubChem CID: 1715188

CALCULATED PROPERTIES

• Acid pKa: 10.268805
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2397707
• LogD (pH = 7.4): 1.2402875
• Log P: 1.2397642
• Molar Refractivity: 61.0222 cm^3
• Polarizability: 23.785341 Å^3
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222190

MP Biomedicals Rare Chemical collection