1-(4-Bromomethyl-benzyl)-5-methoxy-2-(4-methoxy-phenyl)-3-methyl-1H-indole | 115119-08-9

• 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-(4-Bromomethyl-benzyl)-5-methoxy-2-(4-methoxy-phenyl)-3-methyl-1H-indole
• CAS: 115119-08-9
• 化学式: C₂₅H₂₄BrNO₂
• 分子量: 450.375
• InChiKey: SZPQFUKYNXHDNG-UHFFFAOYSA-N

物化性质

• 沸点：
  597.2±50.0 °C(predicted)
• 密度：
  1.27±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.58
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  23.39
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-(4-Bromomethyl-benzyl)-5-methoxy-2-(4-methoxy-phenyl)-3-methyl-1H-indole 在 三溴化硼 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 14.0h， 生成 1-[[4-[(2-Aminoethylamino)methyl]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
  参考文献：
  名称：

  Platinum complexes with binding affinity for the estrogen receptor

  摘要：

  A number of (1,2-diaminoethane)dichloroplatinum(II) complexes, linked to dihydroxy-2-phenylindole by spacer groups of varying lengths, were synthesized and studied for their binding affinities for the calf uterine estrogen receptor. Best binding conditions were provided by the n-hexyl and the p-xylene group as spacer with RBA values of 6.5 (16c) and 4.4 (17c), respectively (17 beta-estradiol: RBA = 100). These values are only slightly lower than those of the corresponding diaminoethane ligands.

  DOI：

  10.1021/jm00117a002
• 作为产物：
  描述：

  1,4-二(溴甲基)苯 、 5-甲氧基-2-(4-甲氧基苯基)-3-甲基-1H-吲哚 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 以25%的产率得到1-(4-Bromomethyl-benzyl)-5-methoxy-2-(4-methoxy-phenyl)-3-methyl-1H-indole
  参考文献：
  名称：

  Platinum complexes with binding affinity for the estrogen receptor

  摘要：

  A number of (1,2-diaminoethane)dichloroplatinum(II) complexes, linked to dihydroxy-2-phenylindole by spacer groups of varying lengths, were synthesized and studied for their binding affinities for the calf uterine estrogen receptor. Best binding conditions were provided by the n-hexyl and the p-xylene group as spacer with RBA values of 6.5 (16c) and 4.4 (17c), respectively (17 beta-estradiol: RBA = 100). These values are only slightly lower than those of the corresponding diaminoethane ligands.

  DOI：

  10.1021/jm00117a002