tert-butyl 4-(aminomethyl)-1H-indole-1-carboxylate

• ChemBase编号: 309719
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: n1(C(=O)OC(C)(C)C)c2c(cc1)c(CN)ccc2
• Canonical SMILES: NCc1cccc2c1ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-8-7-11-10(9-15)5-4-6-12(11)16/h4-8H,9,15H2,1-3H3
• InChIKey: GLWDBVSNSVHLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(aminomethyl)-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 4-(aminomethyl)indole-1-carboxylate
• 别名: tert-butyl 4-(aminomethyl)-1H-indole-1-carboxylate

登记号

• CAS号: 887584-07-8
• MDL号: MFCD06656835

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8090129
• LogD (pH = 7.4): 0.020296343
• Log P: 2.1908362
• 摩尔折射率: 70.3174 cm^3
• 极化性: 28.868658 Å^3
• 极化表面积: 57.25 Å^2