2-methyl-5-(2-phenylethyl)-8-trifluoromethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride | 1061354-99-1

• 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: 2-methyl-5-(2-phenylethyl)-8-trifluoromethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride
• 英文别名: 2-methyl-5-phenethyl-8-trifluoromethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride；2-methyl-5-(2-phenethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride；2-methyl-8-trifluoromethyl-5-phenethyl-1,2,3,4-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride；2-methyl-5-(2-phenylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
• CAS: 1061354-99-1
• 化学式: C₂₁H₂₁F₃N₂*ClH
• 分子量: 394.867
• InChiKey: QQDBHHRCMUNEFP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.31
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  8.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-methyl-5-(2-phenylethyl)-8-trifluoromethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole 在 盐酸 作用下， 以 水 、 丙酮 为溶剂， 生成 2-methyl-5-(2-phenylethyl)-8-trifluoromethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride
  参考文献：
  名称：

  Synthesis and biological activity of 5-styryl and 5-phenethyl-substituted 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indoles

  摘要：

  Syntheses, biological evaluation, and structure-activity relationships for a series of novel 5-styryl and 5-phenethyl analogs of dimebolin are disclosed. The novel derivatives and dimebolin share a broad spectrum of activities against therapeutically relevant targets. Among all synthesized derivatives, 2,8-dimethyl-5-[(Z)-2-phenylvinyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole and its 5-phenethyl analog are the most potent blockers of 5-HT(7), 5-HT(6), 5-HT(2C), Adrenergic alpha(2) and H(1) receptors. The general affinity rank order towards the studied receptors was Z-3(2) >= 4(2) P4(3) >> dimebolin, all of them having highest affinities to 5-HT7 receptors. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.037