6-Chlor-indolyl-3-glyoxal-dimethylamid | 104295-77-4

• 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: 6-Chlor-indolyl-3-glyoxal-dimethylamid
• 英文别名: 2-(6-chloro-indol-3-yl)-N,N-dimethyl-2-oxo-acetamide；2-(6-chloro-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
• CAS: 104295-77-4
• 化学式: C₁₂H₁₁ClN₂O₂
• 分子量: 250.685
• InChiKey: OQAHKOVQTXOGSK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  53.2
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  6-Chlor-indolyl-3-glyoxal-dimethylamid 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 2-(6-chloro-1H-indol-3-yl)-N,N-dimethylethylamine
  参考文献：
  名称：

  Discovery of a novel indole series of EP1 receptor antagonists by scaffold hopping

  摘要：

  We describe the medicinal chemistry approach that generated a novel indole series of EP1 receptor antagonists. The SAR of this new template was evaluated and culminated in the identification of compound 12g which demonstrated in vivo efficacy in a preclinical model of inflammatory pain. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.018
• 作为产物：
  描述：

  二甲胺 、 2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl chloride 以 四氢呋喃 为溶剂， 反应 1.0h， 以52%的产率得到6-Chlor-indolyl-3-glyoxal-dimethylamid
  参考文献：
  名称：

  Discovery of a novel indole series of EP1 receptor antagonists by scaffold hopping

  摘要：

  We describe the medicinal chemistry approach that generated a novel indole series of EP1 receptor antagonists. The SAR of this new template was evaluated and culminated in the identification of compound 12g which demonstrated in vivo efficacy in a preclinical model of inflammatory pain. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.018

文献信息

• Discovery of a novel indole series of EP1 receptor antagonists by scaffold hopping
  作者：Adrian Hall、Andy Billinton、Susan H. Brown、Anita Chowdhury、Gerard M.P. Giblin、Paul Goldsmith、David N. Hurst、Alan Naylor、Sadhana Patel、Tiziana Scoccitti、Pamela J. Theobald

  DOI：10.1016/j.bmcl.2008.03.018

  日期：2008.4

  We describe the medicinal chemistry approach that generated a novel indole series of EP1 receptor antagonists. The SAR of this new template was evaluated and culminated in the identification of compound 12g which demonstrated in vivo efficacy in a preclinical model of inflammatory pain. (C) 2008 Elsevier Ltd. All rights reserved.