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

• ChemBase ID: 226305
• Molecular Formular: C24H21FN2O4
• Molecular Mass: 420.4329432
• Monoisotopic Mass: 420.14853538
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H21FN2O4/c1-13-14(2)24(29)31-22-10-16(4-5-17(13)22)30-12-23(28)27-8-7-21-19(11-27)18-9-15(25)3-6-20(18)26-21/h3-6,9-10,26H,7-8,11-12H2,1-2H3
• InChIKey: JKWVSQKHKAIZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282215
• PubChem CID: 71692257

CALCULATED PROPERTIES

• Acid pKa: 15.540721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1361516
• LogD (pH = 7.4): 3.1361516
• Log P: 3.1361516
• Molar Refractivity: 113.5641 cm^3
• Polarizability: 44.191216 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