7-(3-hydroxyphenyl)-5-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

• ChemBase ID: 223806
• Molecular Formular: C20H16N2O4
• Molecular Mass: 348.35204
• Monoisotopic Mass: 348.111007
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1cc(O)ccc1
• Canonical SMILES: O=C1CC(c2cccc(c2)O)c2c(N1)c(cn2c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H16N2O4/c23-14-8-4-5-12(9-14)15-10-17(24)21-18-16(20(25)26)11-22(19(15)18)13-6-2-1-3-7-13/h1-9,11,15,23H,10H2,(H,21,24)(H,25,26)
• InChIKey: SQFHJDMBVMHIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-hydroxyphenyl)-5-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 7-(3-hydroxyphenyl)-5-oxo-1-phenyl-4H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

Database IDs

• PubChem SID: 164279716
• PubChem CID: 49652504

CALCULATED PROPERTIES

• Acid pKa: 3.742023
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4431108
• LogD (pH = 7.4): -0.16888689
• Log P: 3.2035
• Molar Refractivity: 107.7735 cm^3
• Polarizability: 36.82538 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds