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

• ChemBase ID: 223846
• Molecular Formular: C22H18N2O6
• Molecular Mass: 406.38812
• Monoisotopic Mass: 406.11648631
• SMILES: c12c(c(cn1c1ccc(cc1)OC)C(=O)O)NC(=O)CC2c1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c2c1C(CC(=O)N2)c1ccc(cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C22H18N2O6/c1-30-15-8-6-14(7-9-15)24-11-17(22(28)29)19-20(24)16(10-18(25)23-19)12-2-4-13(5-3-12)21(26)27/h2-9,11,16H,10H2,1H3,(H,23,25)(H,26,27)(H,28,29)
• InChIKey: KOFGYYXDEFCEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279756
• PubChem CID: 49652536

CALCULATED PROPERTIES

• Acid pKa: 3.5735877
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.45606896
• LogD (pH = 7.4): -3.7899053
• Log P: 2.7511
• Molar Refractivity: 119.512 cm^3
• Polarizability: 41.09798 Å^3
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds