(2E)-2-cyano-3-(1H-indol-5-yl)prop-2-enamide

• ChemBase ID: 124656
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: C(=C\c1cc2c([nH]cc2)cc1)(/C(=O)N)\C#N
• Canonical SMILES: N#C/C(=C\c1ccc2c(c1)cc[nH]2)/C(=O)N
• InChI: InChI=1S/C12H9N3O/c13-7-10(12(14)16)6-8-1-2-11-9(5-8)3-4-15-11/h1-6,15H,(H2,14,16)/b10-6+
• InChIKey: PRFOBVIUGZQYPW-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-(1H-indol-5-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-2-cyano-3-(1H-indol-5-yl)prop-2-enamide
• Synonyms: (E)-2-cyano-3-(1H-indol-5-yl)acrylamide

Database IDs

• PubChem SID: 162219009
• PubChem CID: 51052044

CALCULATED PROPERTIES

• Acid pKa: 10.236306
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2397711
• LogD (pH = 7.4): 1.2403281
• Log P: 1.2397642
• Molar Refractivity: 61.0222 cm^3
• Polarizability: 23.782507 Å^3
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true