2-chloro-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)ethanone | 887572-35-2

• 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-chloro-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)ethanone
• 英文别名: 2-Chloro-1-(5-fluoro-2,3-dihydroindol-1-yl)ethanone
• CAS: 887572-35-2
• 化学式: C₁₀H₉ClFNO
• 分子量: 213.639
• InChiKey: VQILFZWHIAWOFN-UHFFFAOYSA-N

物化性质

• 沸点：
  406.7±45.0 °C(Predicted)
• 密度：
  1.365±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  20.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-乙基-5-吡啶-3-基-4H-[1,2,4]三唑-3-硫醇 、 2-chloro-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)ethanone 在 caesium carbonate 作用下， 以 乙腈 为溶剂， 反应 16.0h， 生成 2-[(4-Ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2,3-dihydroindol-1-yl)ethanone
  参考文献：
  名称：

  Narrow SAR in odorant sensing Orco receptor agonists

  摘要：

  The systematic exploration of a series of triazole-based agonists of the cation channel insect odorant receptor is reported. The structure-activity relationships of independent sections of the molecules are examined. Very small changes to the compound structure were found to exert a large impact on compound activity. Optimal substitutions were combined using a 'mix-and-match' strategy to produce best-in-class compounds that are capable of potently agonizing odorant receptor activity and may form the basis for the identification of a new mode of insect behavior modification. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.04.081
• 作为产物：
  描述：

  5-氟吲哚啉 、 氯乙酰氯 在 三乙胺 作用下， 反应 2.0h， 生成 2-chloro-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)ethanone
  参考文献：
  名称：

  Narrow SAR in odorant sensing Orco receptor agonists

  摘要：

  The systematic exploration of a series of triazole-based agonists of the cation channel insect odorant receptor is reported. The structure-activity relationships of independent sections of the molecules are examined. Very small changes to the compound structure were found to exert a large impact on compound activity. Optimal substitutions were combined using a 'mix-and-match' strategy to produce best-in-class compounds that are capable of potently agonizing odorant receptor activity and may form the basis for the identification of a new mode of insect behavior modification. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.04.081

文献信息

• Selective and antagonist-dependent µ-opioid receptor activation by the combination of 2-{[2-(6-chloro-3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]sulfanyl}-5-phenyl-4,6-(1H,5H)-pyrimidinedione and naloxone/naltrexone
  作者：Shu-Yu Lin、Ya-Wen Tien、Yi-Yu Ke、Yung-Chiao Chang、Hsiao-Fu Chang、Li-Chin Ou、Ping-Yee Law、Jing-Hua Xi、Pao-Luh Tao、Horace H. Loh、Yu-Sheng Chao、Chuan Shih、Chiung-Tong Chen、Shiu-Hwa Yeh、Shau-Hua Ueng

  DOI：10.1016/j.bioorg.2022.105905

  日期：2022.11