(3Z)-6-chloro-3-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 224042
• Molecular Formular: C16H10ClN3O
• Molecular Mass: 295.7231
• Monoisotopic Mass: 295.05123964
• SMILES: C\1(=C/c2c[nH]c3c2cccn3)/C(=O)Nc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)NC(=O)/C/2=C\c1c[nH]c2c1cccn2
• InChI: InChI=1S/C16H10ClN3O/c17-10-3-4-12-13(16(21)20-14(12)7-10)6-9-8-19-15-11(9)2-1-5-18-15/h1-8H,(H,18,19)(H,20,21)/b13-6-
• InChIKey: GJTYKPYILHAERU-MLPAPPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-6-chloro-3-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-6-chloro-3-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}-1H-indol-2-one

Database IDs

• PubChem SID: 164279952
• PubChem CID: 49652689

CALCULATED PROPERTIES

• Acid pKa: 11.101883
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0994983
• LogD (pH = 7.4): 3.117508
• Log P: 3.1178265
• Molar Refractivity: 83.4183 cm^3
• Polarizability: 31.321373 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