tert-butyl 3-(acetyloxymethyl)-5-[(1,4-dioxonaphthalen-2-yl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate | 176539-94-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: tert-butyl 3-(acetyloxymethyl)-5-[(1,4-dioxonaphthalen-2-yl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
• CAS: 176539-94-9
• 化学式: C₃₃H₃₂N₂O₇
• 分子量: 568.626
• InChiKey: LJFYJBLTLFNYDG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.04
• 重原子数：
  42.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  111.24
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 3-(acetyloxymethyl)-5-[(1,4-dioxonaphthalen-2-yl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate 在 palladium diacetate 、 氢氧化钾 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 溶剂黄146 为溶剂， 生成 tert-butyl 4-(methylsulfonyloxymethyl)-13,20-dioxo-9-phenylmethoxy-6,11-diazapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2,7,9,14,16,18-heptaene-6-carboxylate
  参考文献：
  名称：

  Synthesis and Cytotoxicity of Various Structural Types of Novel Cyclopropapyrroloindole(CPI) Derivatives

  摘要：

  The various structural types of novel cyclopropapyrroloindole(CPI) derivatives (7 similar to 10) were synthesized and their cytotoxicity was evaluated. Among these derivatives, 3-methoxycarbonylCPI(3-MCCPI) derivatives (8a,b) and cyclopropapyrrolocarbazole (CPC) derivative (10a) were found to exhibit comparable cytotoxicity to U-73,975 (adozelesin) (1).

  DOI：

  10.3987/com-98-s21
• 作为产物：
  描述：

  3-acetoxymethyl-5-amino-6-benzyloxy-1-t-butoxycarbonyl-2,3-dihydro-1H-indole 、 1,4-萘醌 在 溶剂黄146 作用下， 以 水 为溶剂， 以73%的产率得到tert-butyl 3-(acetyloxymethyl)-5-[(1,4-dioxonaphthalen-2-yl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
  参考文献：
  名称：

  Synthesis and Cytotoxicity of Various Structural Types of Novel Cyclopropapyrroloindole(CPI) Derivatives

  摘要：

  The various structural types of novel cyclopropapyrroloindole(CPI) derivatives (7 similar to 10) were synthesized and their cytotoxicity was evaluated. Among these derivatives, 3-methoxycarbonylCPI(3-MCCPI) derivatives (8a,b) and cyclopropapyrrolocarbazole (CPC) derivative (10a) were found to exhibit comparable cytotoxicity to U-73,975 (adozelesin) (1).

  DOI：

  10.3987/com-98-s21