| 1316852-91-1

• 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
• CAS: 1316852-91-1
• 化学式: C₁₂H₈ClNO₄
• 分子量: 265.653
• InChiKey: JGYLURGTICWCCZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  76.23
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-acetylindole-4-carboxylate
  参考文献：
  名称：

  Synthesis and antitumor activity of novel podophyllotoxin derivatives against multidrug-resistant cancer cells

  摘要：

  Seven novel 4-N-substituted podophyllotoxin derivatives with indole rings were prepared and evaluated for cytotoxicity against human cancer cell lines HeLa, KB, KBV, K562, and K562/AO2. Most of them demonstrated improved antitumor activity and weak multidrug resistance compared to the drugs currently available.

  DOI：

  10.1080/10286020.2011.568941
• 作为产物：
  描述：

  草酰氯 、 吲哚-4-羧酸甲酯 以 乙醚 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and antitumor activity of novel podophyllotoxin derivatives against multidrug-resistant cancer cells

  摘要：

  Seven novel 4-N-substituted podophyllotoxin derivatives with indole rings were prepared and evaluated for cytotoxicity against human cancer cell lines HeLa, KB, KBV, K562, and K562/AO2. Most of them demonstrated improved antitumor activity and weak multidrug resistance compared to the drugs currently available.

  DOI：

  10.1080/10286020.2011.568941