(3Z)-3-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223598
• Molecular Formular: C16H11N3O
• Molecular Mass: 261.27804
• Monoisotopic Mass: 261.09021199
• SMILES: C\1(=C/c2c[nH]c3c2cccn3)/C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(/C/1=C/c1c[nH]c3c1cccn3)cccc2
• InChI: InChI=1S/C16H11N3O/c20-16-13(12-4-1-2-6-14(12)19-16)8-10-9-18-15-11(10)5-3-7-17-15/h1-9H,(H,17,18)(H,19,20)/b13-8-
• InChIKey: DYDCDWVYRSJCRI-JYRVWZFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}-1H-indol-2-one

Database IDs

• PubChem SID: 164279508
• PubChem CID: 10199113

CALCULATED PROPERTIES

• Acid pKa: 11.310174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.495454
• LogD (pH = 7.4): 2.5134945
• Log P: 2.5137818
• Molar Refractivity: 78.6135 cm^3
• Polarizability: 29.472372 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds