N-[3-(cyanomethyl)-1-methyl-2-oxo-3H-indol-5-yl]acetamide | 1415410-71-7

• 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: N-[3-(cyanomethyl)-1-methyl-2-oxo-3H-indol-5-yl]acetamide
• CAS: 1415410-71-7
• 化学式: C₁₃H₁₃N₃O₂
• 分子量: 243.265
• InChiKey: PFJVUECMVVMLTI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  73.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  靛红 在 硫酸 、 sodium hydride 、 溶剂黄146 、 potassium nitrate 、 三乙胺 、 锌 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 7.08h， 生成 N-[3-(cyanomethyl)-1-methyl-2-oxo-3H-indol-5-yl]acetamide
  参考文献：
  名称：

  Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation

  摘要：

  New 5-acetamido-substituted melatonin derivatives were efficiently synthesized in excellent yields via Knoevenagel condensation.The relative binding affinity of new synthesized compounds to MT3 receptor was tested via enzymatic assays and the X-ray structures of the most potent compounds were determined in complex with MT3. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.005

文献信息

• Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation
  作者：Maria S. Volkova、Katherine C. Jensen、Natalia A. Lozinskaya、Sergey E. Sosonyuk、Marina V. Proskurnina、Andrew D. Mesecar、Nikolay S. Zefirov

  DOI：10.1016/j.bmcl.2012.10.005

  日期：2012.12

  New 5-acetamido-substituted melatonin derivatives were efficiently synthesized in excellent yields via Knoevenagel condensation.The relative binding affinity of new synthesized compounds to MT3 receptor was tested via enzymatic assays and the X-ray structures of the most potent compounds were determined in complex with MT3. (c) 2012 Elsevier Ltd. All rights reserved.