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

• ChemBase ID: 725382
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: c12C(N(C(=O)c3cc[n+]([O-])cc3)CCc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C25H23N3O3/c1-2-31-22-10-6-4-8-20(22)24-23-19(18-7-3-5-9-21(18)26-23)13-16-28(24)25(29)17-11-14-27(30)15-12-17/h3-12,14-15,24,26H,2,13,16H2,1H3
• InChIKey: CYJIDHIFZIGARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5599065
• LogD (pH = 7.4): 2.5599105
• Log P: 2.5599105
• Molar Refractivity: 120.466 cm^3
• Polarizability: 46.262966 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -6.03
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 2