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

• ChemBase ID: 223357
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H18N2O4/c1-27-15-9-5-6-13(10-15)16-11-18(24)22-19-17(21(25)26)12-23(20(16)19)14-7-3-2-4-8-14/h2-10,12,16H,11H2,1H3,(H,22,24)(H,25,26)
• InChIKey: UMKGYDIFTOCUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279267
• PubChem CID: 49652162

CALCULATED PROPERTIES

• Acid pKa: 3.742024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4748613
• LogD (pH = 7.4): -0.133206
• Log P: 3.2352
• Molar Refractivity: 112.2558 cm^3
• Polarizability: 38.73655 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds