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

• ChemBase ID: 225591
• Molecular Formular: C25H24N2O4
• Molecular Mass: 416.46906
• Monoisotopic Mass: 416.17360726
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)COc1cc2oc(=O)cc(c2cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H24N2O4/c1-2-5-16-12-25(29)31-23-13-17(8-9-18(16)23)30-15-24(28)27-11-10-22-20(14-27)19-6-3-4-7-21(19)26-22/h3-4,6-9,12-13,26H,2,5,10-11,14-15H2,1H3
• InChIKey: OGQSIXCOIFCYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281501
• PubChem CID: 31160578

CALCULATED PROPERTIES

• Acid pKa: 15.475023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4870365
• LogD (pH = 7.4): 3.4870365
• Log P: 3.4870365
• Molar Refractivity: 118.1926 cm^3
• Polarizability: 46.377907 Å^3
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds