(2E)-2-cyano-3-(1H-indol-4-yl)prop-2-enamide

• ChemBase ID: 124655
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: C(=C\c1c2c([nH]cc2)ccc1)(/C(=O)N)\C#N
• Canonical SMILES: N#C/C(=C\c1cccc2c1cc[nH]2)/C(=O)N
• InChI: InChI=1S/C12H9N3O/c13-7-9(12(14)16)6-8-2-1-3-11-10(8)4-5-15-11/h1-6,15H,(H2,14,16)/b9-6+
• InChIKey: KWINZUSDAFGWNP-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-(1H-indol-4-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-2-cyano-3-(1H-indol-4-yl)prop-2-enamide
• Synonyms: (E)-2-cyano-3-(1H-indol-4-yl)acrylamide

Database IDs

• PubChem SID: 162219008
• PubChem CID: 51052043

CALCULATED PROPERTIES

• Acid pKa: 10.256599
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2397709
• LogD (pH = 7.4): 1.2403024
• Log P: 1.2397642
• Molar Refractivity: 61.0222 cm^3
• Polarizability: 23.784252 Å^3
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true