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

• ChemBase ID: 190246
• Molecular Formular: C22H17NO3
• Molecular Mass: 343.37528
• Monoisotopic Mass: 343.12084341
• SMILES: c12c(nc(c(c2c2cc(OC)ccc2)C(=O)C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1cccc(c1)c1c(C(=O)C)c(C)nc2c1C(=O)c1c2cccc1
• InChI: InChI=1S/C22H17NO3/c1-12-18(13(2)24)19(14-7-6-8-15(11-14)26-3)20-21(23-12)16-9-4-5-10-17(16)22(20)25/h4-11H,1-3H3
• InChIKey: SBCVTTKZPDJLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246156
• PubChem CID: 905042

CALCULATED PROPERTIES

• Acid pKa: 15.500277
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4510813
• LogD (pH = 7.4): 3.4532998
• Log P: 3.4533281
• Molar Refractivity: 99.7765 cm^3
• Polarizability: 40.765465 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds