tert-butyl 3-[3-(aminomethyl)phenyl]-1H-indole-1-carboxylate

• ChemBase编号: 808913
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1c(c2ccccc2n1C(=O)OC(C)(C)C)c1cc(ccc1)CN
• Canonical SMILES: NCc1cccc(c1)c1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H22N2O2/c1-20(2,3)24-19(23)22-13-17(16-9-4-5-10-18(16)22)15-8-6-7-14(11-15)12-21/h4-11,13H,12,21H2,1-3H3
• InChIKey: DCBWMWDVXVWHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[3-(aminomethyl)phenyl]-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 3-[3-(aminomethyl)phenyl]indole-1-carboxylate
• 别名: 3-(3-AMINOMETHYL-PHENYL)-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.85704297
• LogD (pH = 7.4): 1.847559
• Log P: 3.8380616
• 摩尔折射率: 95.4536 cm^3
• 极化性: 39.919285 Å^3
• 极化表面积: 57.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%