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

• ChemBase ID: 224134
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c12n(cc(c1NC(=O)CC2c1ccc(cc1)OC)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)Nc2c1n(cc2C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C22H20N2O5/c1-28-15-8-6-13(7-9-15)17-11-19(25)23-20-18(22(26)27)12-24(21(17)20)14-4-3-5-16(10-14)29-2/h3-10,12,17H,11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: GLBLZQGHYCPISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280044
• PubChem CID: 51052120

CALCULATED PROPERTIES

• Acid pKa: 3.7420175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.222155
• LogD (pH = 7.4): -0.38590926
• Log P: 2.9825
• Molar Refractivity: 118.719 cm^3
• Polarizability: 41.26362 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