3-[(1-methyl-1H-indol-3-yl)methylidene]-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one

• ChemBase ID: 312816
• Molecular Formular: C17H13N3O
• Molecular Mass: 275.30462
• Monoisotopic Mass: 275.10586205
• SMILES: c1ccc2c(n1)C(=Cc1cn(c3c1cccc3)C)C(=O)N2
• Canonical SMILES: O=C1Nc2c(C1=Cc1cn(c3c1cccc3)C)nccc2
• InChI: InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)
• InChIKey: NXNQLECPAXXYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-indol-3-yl)methylidene]-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one
• IUPAC Traditional name: 3-[(1-methylindol-3-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
• Synonyms: GW 441756

Database IDs

• CAS Number: 504433-23-2

CALCULATED PROPERTIES

• Acid pKa: 10.1827545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7552888
• LogD (pH = 7.4): 2.7551591
• Log P: 2.755846
• Molar Refractivity: 83.1856 cm^3
• Polarizability: 31.915184 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base