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

• ChemBase ID: 223660
• Molecular Formular: C22H18N2O5
• Molecular Mass: 390.38872
• Monoisotopic Mass: 390.12157169
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H18N2O5/c1-29-22(28)14-9-7-13(8-10-14)16-11-18(25)23-19-17(21(26)27)12-24(20(16)19)15-5-3-2-4-6-15/h2-10,12,16H,11H2,1H3,(H,23,25)(H,26,27)
• InChIKey: JFDUABXHJRXUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279570
• PubChem CID: 49652395

CALCULATED PROPERTIES

• Acid pKa: 3.742024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8751613
• LogD (pH = 7.4): 0.26709405
• Log P: 3.6355
• Molar Refractivity: 117.8179 cm^3
• Polarizability: 40.64945 Å^3
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds