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

• ChemBase ID: 226231
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H22N2O4/c1-14-15(2)24(28)30-22-11-16(7-8-17(14)22)29-13-23(27)26-10-9-21-19(12-26)18-5-3-4-6-20(18)25-21/h3-8,11,25H,9-10,12-13H2,1-2H3
• InChIKey: BDXQOPNRIHDHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282141
• PubChem CID: 71692195

CALCULATED PROPERTIES

• Acid pKa: 15.475023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9934494
• LogD (pH = 7.4): 2.9934494
• Log P: 2.9934494
• Molar Refractivity: 113.3477 cm^3
• Polarizability: 44.534542 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