4-[2-(1H-indol-3-yl)ethyl]-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide

• ChemBase编号: 78763
• 分子式: C23H21BrN2O
• 平均质量: 421.32964
• 单一同位素质量: 420.0837253
• SMILES: [n+]1(ccc(cc1)CCc1c[nH]c2ccccc12)CC(=O)c1ccccc1.[Br-]
• Canonical SMILES: O=C(c1ccccc1)C[n+]1ccc(cc1)CCc1c[nH]c2c1cccc2.[Br-]
• InChI: InChI=1S/C23H21N2O.BrH/c26-23(19-6-2-1-3-7-19)17-25-14-12-18(13-15-25)10-11-20-16-24-22-9-5-4-8-21(20)22;/h1-9,12-16,24H,10-11,17H2;1H/q+1;/p-1
• InChIKey: RVWBHWQSNGPKAI-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-indol-3-yl)ethyl]-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide
• IUPAC传统名: 4-[2-(1H-indol-3-yl)ethyl]-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide
• 别名: 2-{4-[2-(1H-indol-3-yl)ethyl]pyridinium-1-yl}-1-phenylethan-1-one bromide

登记号

• MDL号: MFCD00208507
• PubChem SID: 162043526
• PubChem CID: 2774234

理论计算性质

• Acid pKa: 15.13183
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.6795521
• LogD (pH = 7.4): 0.6795521
• Log P: 0.6795521
• 摩尔折射率: 105.3829 cm^3
• 极化性: 41.409832 Å^3
• 极化表面积: 36.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true