8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1H,2H,3H,6H-pyrrolo[3,4-e]indole-7-carboxamide

• ChemBase编号: 5983
• 分子式: C20H15BrClN3O4
• 平均质量: 476.7078
• 单一同位素质量: 474.99344566
• SMILES: c1c(c2c(c(=O)[nH]c2=O)c2c(c(C(=O)NCCO)n(C)c12)Br)c1c(cccc1)Cl
• Canonical SMILES: OCCNC(=O)c1c(Br)c2c(n1C)cc(c1c2c(=O)[nH]c1=O)c1ccccc1Cl
• InChI: InChI=1S/C20H15BrClN3O4/c1-25-12-8-10(9-4-2-3-5-11(9)22)13-15(19(28)24-18(13)27)14(12)16(21)17(25)20(29)23-6-7-26/h2-5,8,26H,6-7H2,1H3,(H,23,29)(H,24,27,28)
• InChIKey: XUAHLMVOYLUYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1H,2H,3H,6H-pyrrolo[3,4-e]indole-7-carboxamide
• IUPAC传统名: 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-2H-pyrrolo[3,4-e]indole-7-carboxamide
• 别名: 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide

登记号

• PubChem SID: 99444836; 160969408
• PubChem CID: 11691442

理论计算性质

JChem

• Acid pKa: 8.008264
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3387074
• LogD (pH = 7.4): 2.2455802
• Log P: 2.3400993
• 摩尔折射率: 113.0067 cm^3
• 极化性: 43.89191 Å^3
• 极化表面积: 100.43 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: 3.13
• LOG S: -4.81
• 溶解度: 7.31e-03 g/l

详细说明

DrugBank - DB08365

Drug information: experimental