1-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase ID: 535749
• Molecular Formular: C24H20ClFN2OS
• Molecular Mass: 438.9448032
• Monoisotopic Mass: 438.09689017
• SMILES: c12C(N(C(=O)CCc3sccc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1)CCc1cccs1
• InChI: InChI=1S/C24H20ClFN2OS/c25-18-7-3-8-19(26)22(18)24-23-17(16-6-1-2-9-20(16)27-23)12-13-28(24)21(29)11-10-15-5-4-14-30-15/h1-9,14,24,27H,10-13H2
• InChIKey: YVOLAKLYCMJFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(thiophen-2-yl)propan-1-one
• Synonyms: 1-(2-chloro-6-fluorophenyl)-2-[3-(2-thienyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176724
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.922965
• LogD (pH = 7.4): 5.922965
• Log P: 5.922965
• Molar Refractivity: 118.8163 cm^3
• Polarizability: 46.407482 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.79
• LOG S: -7.21
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4