4-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 327678
• Molecular Formular: C23H18ClN3O2
• Molecular Mass: 403.86092
• Monoisotopic Mass: 403.10875451
• SMILES: c12C(N(C(=O)c3cc[n+]([O-])cc3)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCc2c(C1c1ccccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C23H18ClN3O2/c24-19-7-3-1-6-18(19)22-21-17(16-5-2-4-8-20(16)25-21)11-14-27(22)23(28)15-9-12-26(29)13-10-15/h1-10,12-13,22,25H,11,14H2
• InChIKey: NXCFDEABUNVVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-[1-(2-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridin-1-ium-1-olate
• Synonyms: 1-(2-chlorophenyl)-2-(1-oxidoisonicotinoyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.178853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9648144
• LogD (pH = 7.4): 2.9648185
• Log P: 2.9648185
• Molar Refractivity: 114.059 cm^3
• Polarizability: 43.763054 Å^3
• Polar Surface Area: 63.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -6.06
• Polar Surface Area: 63.04 Å^2
• Rotatable Bonds: 2