1-[5-Bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione | 1312939-26-6

• 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: 1-[5-Bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
• CAS: 1312939-26-6
• 化学式: C₃₁H₃₀Br₂N₄O₄
• 分子量: 682.412
• InChiKey: HVRCCWLSVQZFBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  41
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  84.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  5-溴吲哚 在 sodium hydride 、 potassium carbonate 作用下， 以 乙醚 、 乙腈 为溶剂， 反应 48.0h， 生成 1-[5-Bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
  参考文献：
  名称：

  Synthesis and evaluation of indole-based new scaffolds for antimicrobial activities—Identification of promising candidates

  摘要：

  Search for new antimicrobial agents led to the synthesis of series of N-1, C-3 and C-5 substituted bis-indoles. Their evaluation for antifungal and antibacterial activities resulted in the optimization of pyrrolidine/morpholine/N-benzyl moiety at the C-3 end and propane/butane/xylidine groups as linkers between two indoles for significant inhibition of microbial growth. Preliminary investigations have identified three highly potent antimicrobial agents. Dockings of these molecules in the active sites of lanosterol demethylase, dihydrofolate reductase and topoisomerase II indicate their strong interactions with these enzymes. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.001

文献信息

• Synthesis and evaluation of indole-based new scaffolds for antimicrobial activities—Identification of promising candidates
  作者：Palwinder Singh、Puja Verma、Bhawna Yadav、Sneha S. Komath

  DOI：10.1016/j.bmcl.2011.04.001

  日期：2011.6

  Search for new antimicrobial agents led to the synthesis of series of N-1, C-3 and C-5 substituted bis-indoles. Their evaluation for antifungal and antibacterial activities resulted in the optimization of pyrrolidine/morpholine/N-benzyl moiety at the C-3 end and propane/butane/xylidine groups as linkers between two indoles for significant inhibition of microbial growth. Preliminary investigations have identified three highly potent antimicrobial agents. Dockings of these molecules in the active sites of lanosterol demethylase, dihydrofolate reductase and topoisomerase II indicate their strong interactions with these enzymes. (C) 2011 Elsevier Ltd. All rights reserved.