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

• ChemBase ID: 190278
• Molecular Formular: C24H21NO2
• Molecular Mass: 355.42904
• Monoisotopic Mass: 355.15722892
• SMILES: c12c(nc(c(c2c2ccc(cc2)C(C)C)C(=O)C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(=O)c1c(C)nc2c(c1c1ccc(cc1)C(C)C)C(=O)c1c2cccc1
• InChI: InChI=1S/C24H21NO2/c1-13(2)16-9-11-17(12-10-16)21-20(15(4)26)14(3)25-23-18-7-5-6-8-19(18)24(27)22(21)23/h5-13H,1-4H3
• InChIKey: AINOSWYYSZVWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-methyl-4-[4-(propan-2-yl)phenyl]-5H-indeno[1,2-b]pyridin-5-one
• IUPAC Traditional name: 3-acetyl-4-(4-isopropylphenyl)-2-methylindeno[1,2-b]pyridin-5-one

Database IDs

• PubChem SID: 164246188
• PubChem CID: 1426641

CALCULATED PROPERTIES

• Acid pKa: 15.517463
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8529263
• LogD (pH = 7.4): 4.8559694
• Log P: 4.8560085
• Molar Refractivity: 107.5041 cm^3
• Polarizability: 43.755978 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds