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

• ChemBase ID: 223914
• Molecular Formular: C23H22N2O6
• Molecular Mass: 422.43058
• Monoisotopic Mass: 422.14778643
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1)OC
• InChI: InChI=1S/C23H22N2O6/c1-29-17-11-19(31-3)18(30-2)9-14(17)15-10-20(26)24-21-16(23(27)28)12-25(22(15)21)13-7-5-4-6-8-13/h4-9,11-12,15H,10H2,1-3H3,(H,24,26)(H,27,28)
• InChIKey: XEDZQHSVPPIVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279824
• PubChem CID: 49652587

CALCULATED PROPERTIES

• Acid pKa: 3.742016
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9694536
• LogD (pH = 7.4): -0.63861006
• Log P: 2.7298
• Molar Refractivity: 125.1822 cm^3
• Polarizability: 43.79519 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds