N-(5-bromo-1-ethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N'-[1-(1H-indol-3-yl)propan-2-yl]ethanediamide

• ChemBase编号: 218525
• 分子式: C23H23BrN4O3
• 平均质量: 483.35772
• 单一同位素质量: 482.09535262
• SMILES: C1(=O)N(c2c(C1NC(=O)C(=O)NC(Cc1c[nH]c3c1cccc3)C)cc(cc2)Br)CC
• Canonical SMILES: CCN1C(=O)C(c2c1ccc(c2)Br)NC(=O)C(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H23BrN4O3/c1-3-28-19-9-8-15(24)11-17(19)20(23(28)31)27-22(30)21(29)26-13(2)10-14-12-25-18-7-5-4-6-16(14)18/h4-9,11-13,20,25H,3,10H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: FEKHQPLLQYRLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-bromo-1-ethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N'-[1-(1H-indol-3-yl)propan-2-yl]ethanediamide
• IUPAC传统名: N-(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)-N'-[1-(1H-indol-3-yl)propan-2-yl]ethanediamide

登记号

• PubChem SID: 164274435
• PubChem CID: 16408485

理论计算性质

• Acid pKa: 10.979622
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.963281
• LogD (pH = 7.4): 2.9631808
• Log P: 2.963282
• 摩尔折射率: 120.8984 cm^3
• 极化性: 47.29704 Å^3
• 极化表面积: 94.3 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: Derivatives & analogs of Natural Compounds