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

• ChemBase ID: 661903
• Molecular Formular: C27H23FN4O
• Molecular Mass: 438.4961232
• Monoisotopic Mass: 438.1855896
• SMILES: c12C(N(C(=O)CCc3nc4c([nH]3)cccc4)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)CCc1[nH]c2c(n1)cccc2
• InChI: InChI=1S/C27H23FN4O/c28-20-9-3-1-8-19(20)27-26-18(17-7-2-4-10-21(17)31-26)15-16-32(27)25(33)14-13-24-29-22-11-5-6-12-23(22)30-24/h1-12,27,31H,13-16H2,(H,29,30)
• InChIKey: IZKQYPYBUALIAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824064
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.324213
• LogD (pH = 7.4): 4.5539064
• Log P: 4.557908
• Molar Refractivity: 125.3035 cm^3
• Polarizability: 50.235794 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.62
• LOG S: -7.1
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4