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

• ChemBase ID: 225764
• Molecular Formular: C24H21FN2O4
• Molecular Mass: 420.4329432
• Monoisotopic Mass: 420.14853538
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C(=O)Cc1c(=O)oc3c(c1C)ccc(c3)OC)C2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCc2c(C1)c1cc(F)ccc1[nH]2
• InChI: InChI=1S/C24H21FN2O4/c1-13-16-5-4-15(30-2)10-22(16)31-24(29)17(13)11-23(28)27-8-7-21-19(12-27)18-9-14(25)3-6-20(18)26-21/h3-6,9-10,26H,7-8,11-12H2,1-2H3
• InChIKey: CUEMWKXULDJBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281674
• PubChem CID: 71753537

CALCULATED PROPERTIES

• Acid pKa: 14.65277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.782495
• LogD (pH = 7.4): 2.782495
• Log P: 2.782495
• Molar Refractivity: 113.7459 cm^3
• Polarizability: 44.191666 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