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

• ChemBase ID: 223224
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c12c(c(cn1c1ccc(cc1)OC)C(=O)O)NC(=O)CC2c1ccccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c2c1C(CC(=O)N2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H18N2O4/c1-27-15-9-7-14(8-10-15)23-12-17(21(25)26)19-20(23)16(11-18(24)22-19)13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,22,24)(H,25,26)
• InChIKey: DJSFLULJNZXIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279134
• PubChem CID: 49652070

CALCULATED PROPERTIES

• Acid pKa: 3.7420237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4748611
• LogD (pH = 7.4): -0.13320604
• Log P: 3.2352
• Molar Refractivity: 112.2558 cm^3
• Polarizability: 38.734386 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