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

• ChemBase ID: 225637
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H20N2O4/c1-14-10-23(27)29-21-11-15(6-7-16(14)21)28-13-22(26)25-9-8-20-18(12-25)17-4-2-3-5-19(17)24-20/h2-7,10-11,24H,8-9,12-13H2,1H3
• InChIKey: OAJIWAGBYFOLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281547
• PubChem CID: 17482952

CALCULATED PROPERTIES

• Acid pKa: 15.475023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.597899
• LogD (pH = 7.4): 2.597899
• Log P: 2.597899
• Molar Refractivity: 108.9906 cm^3
• Polarizability: 42.69186 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