[2-(1H-indol-3-yl)ethyl][(2-nitrophenyl)methyl]amine

• ChemBase编号: 310822
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: [N+](=O)(c1c(CNCCc2c[nH]c3c2cccc3)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N3O2/c21-20(22)17-8-4-1-5-14(17)11-18-10-9-13-12-19-16-7-3-2-6-15(13)16/h1-8,12,18-19H,9-11H2
• InChIKey: ZIEAAKFMVJDXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-indol-3-yl)ethyl][(2-nitrophenyl)methyl]amine
• IUPAC传统名: [2-(1H-indol-3-yl)ethyl][(2-nitrophenyl)methyl]amine
• 别名: 2-(1H-indol-3-yl)-N-(2-nitrobenzyl)ethanamine

登记号

• CAS号: 355816-45-4
• MDL号: MFCD01468500

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4894832
• LogD (pH = 7.4): 1.8557717
• Log P: 3.583475
• 摩尔折射率: 86.0806 cm^3
• 极化性: 33.96785 Å^3
• 极化表面积: 70.96 Å^2