(2E)-2-cyano-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}prop-2-enamide

• ChemBase ID: 124363
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: C(=C\c1c[nH]c2c1cccn2)(/C(=O)N)\C#N
• Canonical SMILES: NC(=O)/C(=C/c1c[nH]c2c1cccn2)/C#N
• InChI: InChI=1S/C11H8N4O/c12-5-7(10(13)16)4-8-6-15-11-9(8)2-1-3-14-11/h1-4,6H,(H2,13,16)(H,14,15)/b7-4+
• InChIKey: HSMDSHREIXZDSV-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}prop-2-enamide
• IUPAC Traditional name: (2E)-2-cyano-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}prop-2-enamide
• Synonyms: (E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)acrylamide

Database IDs

• PubChem SID: 162218716
• PubChem CID: 6858286

CALCULATED PROPERTIES

• Acid pKa: 10.045329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37180257
• LogD (pH = 7.4): 0.39019835
• Log P: 0.38955387
• Molar Refractivity: 58.8179 cm^3
• Polarizability: 22.222948 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true