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

• ChemBase编号: 310983
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: [N+](=O)(c1cc(CNCCc2c[nH]c3c2cccc3)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N3O2/c21-20(22)15-5-3-4-13(10-15)11-18-9-8-14-12-19-17-7-2-1-6-16(14)17/h1-7,10,12,18-19H,8-9,11H2
• InChIKey: DSHZTXMNGIJIKU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 355816-40-9
• MDL号: MFCD01469173

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40851867
• LogD (pH = 7.4): 1.4926771
• Log P: 3.583475
• 摩尔折射率: 86.0806 cm^3
• 极化性: 33.9675 Å^3
• 极化表面积: 70.96 Å^2