4-[2-(Hydroxymethyl)-6-methoxyindol-1-yl]benzonitrile | 1426681-49-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 4-[2-(Hydroxymethyl)-6-methoxyindol-1-yl]benzonitrile
• 英文别名: 4-[2-(hydroxymethyl)-6-methoxyindol-1-yl]benzonitrile
• CAS: 1426681-49-3
• 化学式: C₁₇H₁₄N₂O₂
• 分子量: 278.31
• InChiKey: MBXURNSOOLDEOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  58.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-[2-(Hydroxymethyl)-6-methoxyindol-1-yl]benzonitrile 、 N,N'-羰基二咪唑 以 乙腈 为溶剂， 以73.1%的产率得到4-[2-(Imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile
  参考文献：
  名称：

  Design, synthesis and aromatase inhibitory activities of novel indole-imidazole derivatives

  摘要：

  A series of novel indole-imidazole derivatives have been prepared and evaluated in vitro on the aromatase inhibitory activities. The results suggested that proton or a small electron-withdrawing group at para-position of the phenyl ring would enhance the inhibitory activities and any bulky group should be avoided in order to keep a relative small volume for this kind of molecules. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.045
• 作为产物：
  描述：

  6-甲氧基-2-吲哚羧酸乙酯 在 potassium phosphate 、 copper(l) iodide 、 lithium aluminium tetrahydride 、 N,N'-二甲基乙二胺 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 24.0h， 生成 4-[2-(Hydroxymethyl)-6-methoxyindol-1-yl]benzonitrile
  参考文献：
  名称：

  Design, synthesis and aromatase inhibitory activities of novel indole-imidazole derivatives

  摘要：

  A series of novel indole-imidazole derivatives have been prepared and evaluated in vitro on the aromatase inhibitory activities. The results suggested that proton or a small electron-withdrawing group at para-position of the phenyl ring would enhance the inhibitory activities and any bulky group should be avoided in order to keep a relative small volume for this kind of molecules. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.045