3-acetyl-2-methyl-4-(3,4,5-trimethoxyphenyl)-5H-indeno[1,2-b]pyridin-5-one

• ChemBase ID: 190089
• Molecular Formular: C24H21NO5
• Molecular Mass: 403.42724
• Monoisotopic Mass: 403.14197278
• SMILES: c12c(nc(c(c2c2cc(c(c(c2)OC)OC)OC)C(=O)C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1c(C(=O)C)c(C)nc2c1C(=O)c1c2cccc1
• InChI: InChI=1S/C24H21NO5/c1-12-19(13(2)26)20(14-10-17(28-3)24(30-5)18(11-14)29-4)21-22(25-12)15-8-6-7-9-16(15)23(21)27/h6-11H,1-5H3
• InChIKey: MNKCCSJJDAUYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-methyl-4-(3,4,5-trimethoxyphenyl)-5H-indeno[1,2-b]pyridin-5-one
• IUPAC Traditional name: 3-acetyl-2-methyl-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridin-5-one

Database IDs

• PubChem SID: 164245999
• PubChem CID: 1427342

CALCULATED PROPERTIES

• Acid pKa: 15.502428
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1356153
• LogD (pH = 7.4): 3.1379557
• Log P: 3.1379855
• Molar Refractivity: 112.7029 cm^3
• Polarizability: 45.742775 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds