Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![3-{2-[tert-butoxycarbonyl-(4-pyridin-4-yl-butyl)-amino]-ethyl}-2-(3,5-dimethylphenyl)-1H-indole-5-carboxylic acid ethyl ester 分子结构式](/api/mol/86753453/svg/360x280.svg)
HCID86753453
3-{2-[tert-butoxycarbonyl-(4-pyridin-4-yl-butyl)-amino]-ethyl}-2-(3,5-dimethylphenyl)-1H-indole-5-carboxylic acid ethyl ester
ethyl 2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-4-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate
C35H43N3O4569.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCN(CCCCc3ccncc3)C(=O)OC(C)(C)C)c2c1
- InChIKey
- DOUJIYDVKJOEQU-UHFFFAOYSA-N
- 分子式
- C35H43N3O4
- 平均分子量
- 569.7 g/mol
- 单同位素质量
- 569.32535686
COMPUTED
结构计算性质
- XLogP
- 7.4
- 极性表面积
- 84.5 Ų
- 氢键供体
- 1
- 氢键受体
- 5
- 可旋转键
- 14
- 重原子
- 42
- 形式电荷
- 0
- 复杂度
- 844
物化、安全与法规信息正在同步。
ALIASES
名称与别名
DOUJIYDVKJOEQU-UHFFFAOYSA-N3-{2-[tert-butoxycarbonyl-(4-pyridin-4-yl-butyl)-amino]-ethyl}-2-(3,5-dimethylphenyl)-1H-indole-5-carboxylic acid ethyl ester
REACTIONS
参与反应
uspto-grants-1998_12 · 10.6084/m9.figshare.5104873.v1 · US05849764
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