ethyl 5-bromo-3-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1H-indole-2-carboxylate

• ChemBase编号: 180874
• 分子式: C21H17BrN2O4
• 平均质量: 441.27468
• 单一同位素质量: 440.03716903
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c([nH]c2c1cc(cc2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CCN1C(=O)c3c(C1=O)cccc3)cc(cc2)Br
• InChI: InChI=1S/C21H17BrN2O4/c1-2-28-21(27)18-13(16-11-12(22)7-8-17(16)23-18)9-10-24-19(25)14-5-3-4-6-15(14)20(24)26/h3-8,11,23H,2,9-10H2,1H3
• InChIKey: BTZPKNRVBCPAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-bromo-3-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 5-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate

登记号

• PubChem SID: 164236784
• PubChem CID: 1747696

理论计算性质

• Acid pKa: 10.919042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0780325
• LogD (pH = 7.4): 4.077919
• Log P: 4.078034
• 摩尔折射率: 108.9398 cm^3
• 极化性: 41.643486 Å^3
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds