1-Methyl-7-nitro-1H-indole-3-carbonitrile | 887781-56-8

• 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: 1-Methyl-7-nitro-1H-indole-3-carbonitrile
• 英文别名: 1-methyl-7-nitroindole-3-carbonitrile
• CAS: 887781-56-8
• 化学式: C₁₀H₇N₃O₂
• 分子量: 201.184
• InChiKey: YJVPDOHLXUDHGS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  74.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-Methyl-7-nitro-1H-indole-3-carbonitrile 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 以100%的产率得到7-Amino-1-methylindole-3-carbonitrile
  参考文献：
  名称：

  Novel indole inhibitors of IMPDH from fragments: Synthesis and initial structure–activity relationships

  摘要：

  The elaboration of previously reported indole fragments as inhibitors of inosine monophosphate dehydrogenase (IMPDH) is described. The synthesis, in vitro inhibitory values for IMPDH II, PBMC proliferation and physicochemical properties are discussed. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.090
• 作为产物：
  描述：

  3-cyano-7-nitroindole 、 碘甲烷 在 氢氧化钾 作用下， 以 丙酮 为溶剂， 以87%的产率得到1-Methyl-7-nitro-1H-indole-3-carbonitrile
  参考文献：
  名称：

  Novel indole inhibitors of IMPDH from fragments: Synthesis and initial structure–activity relationships

  摘要：

  The elaboration of previously reported indole fragments as inhibitors of inosine monophosphate dehydrogenase (IMPDH) is described. The synthesis, in vitro inhibitory values for IMPDH II, PBMC proliferation and physicochemical properties are discussed. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.090

文献信息

• Novel indole inhibitors of IMPDH from fragments: Synthesis and initial structure–activity relationships
  作者：Rebekah E. Beevers、George M. Buckley、Natasha Davies、Joanne L. Fraser、Francis C. Galvin、Duncan R. Hannah、Alan F. Haughan、Kerry Jenkins、Stephen R. Mack、William R. Pitt、Andrew J. Ratcliffe、Marianna D. Richard、Verity Sabin、Andrew Sharpe、Sophie C. Williams

  DOI：10.1016/j.bmcl.2006.01.090

  日期：2006.5

  The elaboration of previously reported indole fragments as inhibitors of inosine monophosphate dehydrogenase (IMPDH) is described. The synthesis, in vitro inhibitory values for IMPDH II, PBMC proliferation and physicochemical properties are discussed. (C) 2006 Elsevier Ltd. All rights reserved.