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

• ChemBase ID: 225790
• Molecular Formular: C23H19FN2O4
• Molecular Mass: 406.4063632
• Monoisotopic Mass: 406.13288532
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H19FN2O4/c1-13-8-23(28)30-21-10-15(3-4-16(13)21)29-12-22(27)26-7-6-20-18(11-26)17-9-14(24)2-5-19(17)25-20/h2-5,8-10,25H,6-7,11-12H2,1H3
• InChIKey: HJDQKVGCKOHARW-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)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(2-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethoxy)-4-methylchromen-2-one

Database IDs

• PubChem SID: 164281700
• PubChem CID: 32836871

CALCULATED PROPERTIES

• Acid pKa: 15.540721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.740601
• LogD (pH = 7.4): 2.740601
• Log P: 2.740601
• Molar Refractivity: 109.207 cm^3
• Polarizability: 42.35311 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