2-{2-[2-(trifluoromethyl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase ID: 316978
• Molecular Formular: C24H18F3N3O
• Molecular Mass: 421.4144296
• Monoisotopic Mass: 421.14019687
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H18F3N3O/c25-24(26,27)18-9-3-1-8-17(18)23(31)30-14-12-16-15-7-2-4-10-19(15)29-21(16)22(30)20-11-5-6-13-28-20/h1-11,13,22,29H,12,14H2
• InChIKey: JJBZPTSKFUMTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(trifluoromethyl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC Traditional name: 2-{2-[2-(trifluoromethyl)benzoyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• Synonyms: 1-(2-pyridinyl)-2-[2-(trifluoromethyl)benzoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.726963
• LogD (pH = 7.4): 4.732371
• Log P: 4.7324405
• Molar Refractivity: 111.4685 cm^3
• Polarizability: 42.35947 Å^3
• Polar Surface Area: 48.99 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: 4.15
• LOG S: -6.89
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2