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

• ChemBase ID: 224111
• Molecular Formular: C23H22N2O7
• Molecular Mass: 438.42998
• Monoisotopic Mass: 438.14270105
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1cc(c(cc1)OC)O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cc(c2c1C(CC(=O)N2)c1ccc(c(c1)O)OC)C(=O)O)OC
• InChI: InChI=1S/C23H22N2O7/c1-30-13-5-7-18(31-2)16(9-13)25-11-15(23(28)29)21-22(25)14(10-20(27)24-21)12-4-6-19(32-3)17(26)8-12/h4-9,11,14,26H,10H2,1-3H3,(H,24,27)(H,28,29)
• InChIKey: HZSIWKYPTRYYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280021
• PubChem CID: 51052100

CALCULATED PROPERTIES

• Acid pKa: 3.7418098
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.6848354
• LogD (pH = 7.4): -0.9245762
• Log P: 2.4454
• Molar Refractivity: 127.1631 cm^3
• Polarizability: 44.432915 Å^3
• Polar Surface Area: 119.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds