7-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethoxy)-4-methyl-2H-chromen-2-one

• ChemBase ID: 225679
• Molecular Formular: C24H22N2O5
• Molecular Mass: 418.44188
• Monoisotopic Mass: 418.15287181
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C24H22N2O5/c1-14-9-24(28)31-22-11-16(3-5-17(14)22)30-13-23(27)26-8-7-21-19(12-26)18-10-15(29-2)4-6-20(18)25-21/h3-6,9-11,25H,7-8,12-13H2,1-2H3
• InChIKey: OLICTQMPOXPKQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethoxy)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethoxy)-4-methylchromen-2-one

Database IDs

• PubChem SID: 164281589
• PubChem CID: 71753457

CALCULATED PROPERTIES

• Acid pKa: 15.763184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4402277
• LogD (pH = 7.4): 2.4402277
• Log P: 2.4402277
• Molar Refractivity: 115.4538 cm^3
• Polarizability: 45.207603 Å^3
• Polar Surface Area: 80.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds