7-benzhydryloxy-3-[1-methyl-2,5-dioxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,5-dihydro-1H-pyrrol-3-yl]indole-1-carboxylic acid tert-butyl ester | 494747-95-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 7-benzhydryloxy-3-[1-methyl-2,5-dioxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,5-dihydro-1H-pyrrol-3-yl]indole-1-carboxylic acid tert-butyl ester
• 英文别名: tert-butyl 7-benzhydryloxy-3-[1-methyl-2,5-dioxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrol-3-yl]indole-1-carboxylate
• CAS: 494747-95-4
• 化学式: C₃₈H₃₂N₄O₅
• 分子量: 624.696
• InChiKey: FNQKVZSVWLPGEE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  47
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  7-benzhydryloxy-3-[1-methyl-2,5-dioxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,5-dihydro-1H-pyrrol-3-yl]indole-1-carboxylic acid tert-butyl ester 在 四丁基氟化铵 、 碘 作用下， 以 四氢呋喃 、 苯 为溶剂， 反应 9.25h， 生成 6-methyl-11-benzhydryloxy-12,13-dihydropyrrolo[2,3-a]pyrrolo[3,4-c]pyrido[3',2':4,5]carbazole-5,7-dione
  参考文献：
  名称：

  Synthesis and biological evaluation of 7-azaindolocarbazoles

  摘要：

  In the course of a program aimed at designing antitumor agents containing an indolocarbazole framework, an efficient synthetic scheme based on the use of 3,4-dibromo-N-methylmaleimide and 7-azaindole has been developed to elaborate a series of mono- and di-aza derivatives of arcyriaflavin. The procedure was further exploited to introduce a hydroxyl group at different positions on the indole moiety of the non-symmetrical compounds. The DNA binding capacity and cytotoxic potential of these 7-azaindolocarbazole derivatives was evaluated. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)00691-9
• 作为产物：
  描述：

  2,3-二溴-N-甲基马来酰亚胺 在 4-二甲氨基吡啶 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 正己烷 、 甲苯 为溶剂， 反应 28.0h， 生成 7-benzhydryloxy-3-[1-methyl-2,5-dioxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,5-dihydro-1H-pyrrol-3-yl]indole-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Synthesis and biological evaluation of 7-azaindolocarbazoles

  摘要：

  In the course of a program aimed at designing antitumor agents containing an indolocarbazole framework, an efficient synthetic scheme based on the use of 3,4-dibromo-N-methylmaleimide and 7-azaindole has been developed to elaborate a series of mono- and di-aza derivatives of arcyriaflavin. The procedure was further exploited to introduce a hydroxyl group at different positions on the indole moiety of the non-symmetrical compounds. The DNA binding capacity and cytotoxic potential of these 7-azaindolocarbazole derivatives was evaluated. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)00691-9