2-<7'-(1''-ethyl-3'',3''-dimethylindolin-2''-ylidene)-1',3',5'-heptatrien-1'-yl>-1-ethyl-3,3-dimethyl-3H-indolium iodide

• 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-<7'-(1''-ethyl-3'',3''-dimethylindolin-2''-ylidene)-1',3',5'-heptatrien-1'-yl>-1-ethyl-3,3-dimethyl-3H-indolium iodide
• 英文别名: 1-ethyl-2-[(1E,3E,5E)-7-[(2E)-1-ethyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene]hepta-1,3,5-trien-1-yl]-3,3-dimethyl-3H-indol-1-ium iodide；1-ethyl-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;iodide
• 化学式: C₃₁H₃₇N₂*I
• 分子量: 564.553
• InChiKey: MOCQTYXDGSDJGM-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.46
• 重原子数：
  34
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  6.2
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-<7'-(1''-ethyl-3'',3''-dimethylindolin-2''-ylidene)-1',3',5'-heptatrien-1'-yl>-1-ethyl-3,3-dimethyl-3H-indolium iodide 在 高氯酸 作用下， 以 乙醇 、 水 为溶剂， 生成 2-<7'-(1''-ethyl-3'',3''-dimethylindolin-2''-ylidene)-1',3',5'-heptatrien-1'-yl>-1-ethyl-3,3-dimethyl-3H-indolium perchlorate
  参考文献：
  名称：

  Lipowska, Malgorzata; Patterson, Steven E.; Patonay, Gabor, Journal of Heterocyclic Chemistry, 1993, vol. 30, # 5, p. 1177 - 1180

  摘要：

  DOI：
• 作为产物：
  描述：

  2,3,3-三甲基-3H-吲哚 在 sodium acetate 、 苯胺 作用下， 以 乙醇 为溶剂， 反应 12.0h， 生成 2-<7'-(1''-ethyl-3'',3''-dimethylindolin-2''-ylidene)-1',3',5'-heptatrien-1'-yl>-1-ethyl-3,3-dimethyl-3H-indolium iodide
  参考文献：
  名称：

  N-alkylated linear heptamethine polyenes as potent non-azole leads against Candida albicans fungal infections

  摘要：

  In this study, eighteen heptamethine dyes were synthesised and their antifungal activities were evaluated against three clinically relevant yeast species.. The eighteen dyes were placed within classes based on their core subunit i.e. 2,3,3-trimethylindolenine (5a-f), 1,1,2-trimethyl-1H-benzo[e]indole (6a-f), or 2-methylbenzothiazole (7a-f). The results presented herein imply that the three families of cyanine dyes, in particular compounds 5a-f, show high potential as selective scaffolds to treat C. albicans infections. This opens up the opportunity for further optimisation and investigation of this class compounds for potential antifungal treatment.

  DOI：

  10.1016/j.bioorg.2020.104070