5-hydroxy-1,2-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-indole-3-carboxamide

• ChemBase编号: 821274
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(c1c2cc(O)ccc2n(c1C)C)NCCN1CCCC1
• InChI: InChI=1S/C17H23N3O2/c1-12-16(14-11-13(21)5-6-15(14)19(12)2)17(22)18-7-10-20-8-3-4-9-20/h5-6,11,21H,3-4,7-10H2,1-2H3,(H,18,22)
• InChIKey: CFBBNTDQBGRIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-1,2-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-indole-3-carboxamide
• IUPAC传统名: 5-hydroxy-1,2-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]indole-3-carboxamide
• 别名: 5-hydroxy-1,2-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.546668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2324651
• LogD (pH = 7.4): 0.5043355
• Log P: 1.4400716
• 摩尔折射率: 88.707 cm^3
• 极化性: 34.346516 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.85
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4