N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide

• ChemBase编号: 5020
• 分子式: C23H22ClN3O3S
• 平均质量: 455.95708
• 单一同位素质量: 455.10704026
• SMILES: Cc1c(C)c([nH]c1C)CC1=c2cc(ccc2=NC1=O)S(=O)(=O)N(C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N(S(=O)(=O)c1ccc2=NC(=O)C(=c2c1)Cc1[nH]c(c(c1C)C)C)C
• InChI: InChI=1S/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3
• InChIKey: YMJLSOJLEXWATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
• IUPAC传统名: N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]indole-5-sulfonamide
• 别名: N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide

登记号

• PubChem SID: 99443840; 160968452
• PubChem CID: 17749728

理论计算性质

JChem

• Acid pKa: 18.21022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7664638
• LogD (pH = 7.4): 3.7664638
• Log P: 3.7664638
• 摩尔折射率: 126.4507 cm^3
• 极化性: 47.139244 Å^3
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -5.6
• 溶解度: 1.14e-03 g/l

详细说明

DrugBank - DB07369

Drug information: experimental