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

• ChemBase ID: 702030
• Molecular Formular: C25H21ClFN3O
• Molecular Mass: 433.9051432
• Monoisotopic Mass: 433.13571821
• SMILES: c12C(N(C(=O)CCc3ncccc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1)CCc1ccccn1
• InChI: InChI=1S/C25H21ClFN3O/c26-19-8-5-9-20(27)23(19)25-24-18(17-7-1-2-10-21(17)29-24)13-15-30(25)22(31)12-11-16-6-3-4-14-28-16/h1-10,14,25,29H,11-13,15H2
• InChIKey: ZFICPOAHLCOIGN-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-(pyridin-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-(pyridin-2-yl)propan-1-one
• Synonyms: 1-(2-chloro-6-fluorophenyl)-2-[3-(2-pyridinyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6201677
• LogD (pH = 7.4): 4.6657124
• Log P: 4.6663275
• Molar Refractivity: 119.1917 cm^3
• Polarizability: 46.856373 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.65
• LOG S: -6.81
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4