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

• ChemBase ID: 224183
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1ccncc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cc(c2c1C(CC(=O)N2)c1ccncc1)C(=O)O)OC
• InChI: InChI=1S/C21H19N3O5/c1-28-13-3-4-17(29-2)16(9-13)24-11-15(21(26)27)19-20(24)14(10-18(25)23-19)12-5-7-22-8-6-12/h3-9,11,14H,10H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: AMQCTKJRXOXRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280093
• PubChem CID: 51052168

CALCULATED PROPERTIES

• Acid pKa: 3.7201881
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.020322375
• LogD (pH = 7.4): -1.5650145
• Log P: 0.5724392
• Molar Refractivity: 116.5621 cm^3
• Polarizability: 40.387157 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds