7-methoxy-4-methyl-3-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-2H-chromen-2-one

• ChemBase ID: 225557
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)Cc2c(=O)oc3c(c2C)ccc(c3)OC)C1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H22N2O4/c1-14-16-8-7-15(29-2)11-22(16)30-24(28)18(14)12-23(27)26-10-9-21-19(13-26)17-5-3-4-6-20(17)25-21/h3-8,11,25H,9-10,12-13H2,1-2H3
• InChIKey: SEOWIEVREMSYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-methyl-3-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-4-methyl-3-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)chromen-2-one

Database IDs

• PubChem SID: 164281467
• PubChem CID: 71753346

CALCULATED PROPERTIES

• Acid pKa: 14.643686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6397932
• LogD (pH = 7.4): 2.6397932
• Log P: 2.6397932
• Molar Refractivity: 113.5295 cm^3
• Polarizability: 44.535004 Å^3
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds