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

• ChemBase ID: 223271
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c12c(c(cn1c1ccc(cc1)OC)C(=O)O)NC(=O)CC2c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c2c1C(CC(=O)N2)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C22H20N2O5/c1-28-14-9-7-13(8-10-14)24-12-17(22(26)27)20-21(24)16(11-19(25)23-20)15-5-3-4-6-18(15)29-2/h3-10,12,16H,11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: NXLKVJMCYPKRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279181
• PubChem CID: 49652104

CALCULATED PROPERTIES

• Acid pKa: 3.7420158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2221535
• LogD (pH = 7.4): -0.3859101
• Log P: 2.9825
• Molar Refractivity: 118.719 cm^3
• Polarizability: 41.260124 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds