1-{4-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 687864
• Molecular Formular: C24H19FN2O2S
• Molecular Mass: 418.4832632
• Monoisotopic Mass: 418.11512708
• SMILES: c12C(N(C(=O)c3cc(sc3)C(=O)C)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C24H19FN2O2S/c1-14(28)21-12-15(13-30-21)24(29)27-11-10-17-16-6-3-5-9-20(16)26-22(17)23(27)18-7-2-4-8-19(18)25/h2-9,12-13,23,26H,10-11H2,1H3
• InChIKey: QQCLJJPLEGDOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.621565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.451834
• LogD (pH = 7.4): 4.451834
• Log P: 4.451834
• Molar Refractivity: 115.6079 cm^3
• Polarizability: 44.399635 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.2
• LOG S: -6.19
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3