2-Oxo-2-(1-tosyl-1H-pyrrol-3-yl)ethyl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate | 1414701-96-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 2-Oxo-2-(1-tosyl-1H-pyrrol-3-yl)ethyl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate
• 英文别名: [2-[1-(4-Methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate；[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• CAS: 1414701-96-4
• 化学式: C₃₂H₂₇ClN₂O₇S
• 分子量: 619.095
• InChiKey: VAJQYOMMVDGWAF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  43
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  122
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1-(对甲苯磺酰基)吡咯 在 4-二甲氨基吡啶 、 aluminum (III) chloride 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 26.17h， 生成 2-Oxo-2-(1-tosyl-1H-pyrrol-3-yl)ethyl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate
  参考文献：
  名称：

  Synthesis of novel pyrrolyl-indomethacin derivatives

  摘要：

  In the present work, we report the synthesis of the novel esters of indomethacin (IDMC) and an ester of reduced IDMC. For this purpose, 1DMC is covalently bound by using a spacer chain to the pyrrole (Py) in the 3-position. The innovative pyrrole-indomethacin (3-Py-IDMC) derivates show no cytotoxic effects in primary calvarial osteoblasts. The designed IDMC derivates have been studied because they could be injected locally as a component of polymeric micro-particles. In fact, the new 3-Py-IDMC derivatives will assure their further polymerization since the 2- and 5-monomer positions are free. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.09.008

文献信息

• Synthesis of novel pyrrolyl-indomethacin derivatives
  作者：Judith Serra Moreno、Dimitrios Agas、Maria Giovanna Sabbieti、Matteo Di Magno、Antonella Migliorini、M. Antonietta Loreto

  DOI：10.1016/j.ejmech.2012.09.008

  日期：2012.11

  In the present work, we report the synthesis of the novel esters of indomethacin (IDMC) and an ester of reduced IDMC. For this purpose, 1DMC is covalently bound by using a spacer chain to the pyrrole (Py) in the 3-position. The innovative pyrrole-indomethacin (3-Py-IDMC) derivates show no cytotoxic effects in primary calvarial osteoblasts. The designed IDMC derivates have been studied because they could be injected locally as a component of polymeric micro-particles. In fact, the new 3-Py-IDMC derivatives will assure their further polymerization since the 2- and 5-monomer positions are free. (C) 2012 Elsevier Masson SAS. All rights reserved.