5-bromo-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indole-3-carbaldehyde

• ChemBase编号: 311879
• 分子式: C15H15BrN2O2
• 平均质量: 335.1958
• 单一同位素质量: 334.03168973
• SMILES: n1(cc(c2c1ccc(c2)Br)C=O)CC(=O)N1CCCC1
• Canonical SMILES: O=Cc1cn(c2c1cc(Br)cc2)CC(=O)N1CCCC1
• InChI: InChI=1S/C15H15BrN2O2/c16-12-3-4-14-13(7-12)11(10-19)8-18(14)9-15(20)17-5-1-2-6-17/h3-4,7-8,10H,1-2,5-6,9H2
• InChIKey: MGPAZXISZRGLIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indole-3-carbaldehyde
• IUPAC传统名: 5-bromo-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]indole-3-carbaldehyde
• 别名: 5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-indole-3-carbaldehyde

登记号

• CAS号: 434299-46-4
• MDL号: MFCD03272180

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.301129
• LogD (pH = 7.4): 2.301129
• Log P: 2.301129
• 摩尔折射率: 81.4892 cm^3
• 极化性: 31.691599 Å^3
• 极化表面积: 42.31 Å^2