3-(4,4,4-trifluoro-1,3-dioxobutyl)indole

• 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: 3-(4,4,4-trifluoro-1,3-dioxobutyl)indole
• 英文别名: 4,4,4-trifluoro-1-(1H-indol-3-yl)butane-1,3-dione
• 化学式: C₁₂H₈F₃NO₂
• 分子量: 255.196
• InChiKey: RYCXFTXGNNAEPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  49.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(4,4,4-trifluoro-1,3-dioxobutyl)indole 、 4-hydrazino-2-hydroxymethyl-1-benzenesulfonamide hydrochloride 以 乙醇 为溶剂， 以38%的产率得到2-Hydroxymethyl-4-[5-(1H-indol-3-yl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
  参考文献：
  名称：

  Synthesis and SAR/3D-QSAR studies on the COX-2 inhibitory activity of 1,5-diarylpyrazoles to validate the modified pharmacophore

  摘要：

  Diverse analogs of 1,5-diarylpyrazoles having 3-hydroxymethyl-4-sulfamoyl (SO2NH2)/methyl sulfonyl (SO2Me)-pheny group at N-1 were synthesized and evaluated for their in vitro cyclooxygenase (COX-1/COX-2) inhibitory activity. The SAR study mainly involved the variations at positions C-3, C-5 and N-1 of the pyrazole ring. Several small hydrophobic groups at/around position-4 of C-5 phenyl, viz. 3,4-dimethylphenyl analog 9, 3-methyl-4-methylsulfanylphenyl analog 14 and 2,3-dihydrobenzo[b]thiophenyl analog 17, exhibited impressive COX-2 inhibitory potency. In general, the sulfonamide analogues with a CHF2 at C-3 were found to be more potent than those having a CF3 group. The three dimensional quantitative structure activity relationship comprising comparative molecular field analysis (3D-QSAR-CoMFA) afforded the models with high predictivity which further validated the acceptance of hydroxymethyl (CH2OH) group in the hydrophilic pocket of the COX-2 enzyme. (c) 2005 Elsevier SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2005.03.016
• 作为产物：
  描述：

  3-乙酰吲哚 、 三氟乙酸甲酯 在 sodium methylate 作用下， 以 乙醚 为溶剂， 反应 15.0h， 以25%的产率得到3-(4,4,4-trifluoro-1,3-dioxobutyl)indole
  参考文献：
  名称：

  Synthesis and luminescence-spectral properties of benzoheterocyclic β-diketones and their complexes with europium

  摘要：

  In order to solve some environmental and biomedical problems, we synthesized fluorinated heterocyclic beta-diketones and estimated the luminescence-spectral properties of these compounds complexes with the ions of rare-earth elements as the possible reagents for immunofluorescence analysis.

  DOI：

  10.1134/s1070363212030152

文献信息

• Light emitting device and lighting device using it, image display unit
  申请人：Yabe Akiko

  公开号：US20070132366A1

  公开（公告）日：2007-06-14

  An object of the present invention is to provide a light emitting device which is high in emission intensity and stable, that is to say, a light emitting device in which when an LED or LD having an emission peak at 380 nm to 410 nm is used as an excitation light source of the light emitting device, the emission intensity of a red phosphor does not largely change to some deviation of the emission wavelength of the LED or LD to maintain not only brightness but also a balance at the time when mixed with a blue and green phosphors. The present invention relates to a light emitting device characterized in that the device comprises a phosphor which has Eu 3+ as a luminescent center ion, in which a minimum emission intensity within the excitation wavelength range of 380 nm to 410 nm in an excitation spectrum is 65% or more of a maximum emission intensity, and which has an emission efficiency at 400 nm of 20% or more, and a semiconductor light emitting element which emits light in the region from near-ultraviolet light to visible light.
• Synthesis and SAR/3D-QSAR studies on the COX-2 inhibitory activity of 1,5-diarylpyrazoles to validate the modified pharmacophore
  作者：Sunil K. Singh、V. Saibaba、K. Srinivasa Rao、P. Ganapati Reddy、Pankaj R. Daga、S. Abdul Rajjak、Parimal Misra、Y. Koteswar Rao

  DOI：10.1016/j.ejmech.2005.03.016

  日期：2005.10

  Diverse analogs of 1,5-diarylpyrazoles having 3-hydroxymethyl-4-sulfamoyl (SO2NH2)/methyl sulfonyl (SO2Me)-pheny group at N-1 were synthesized and evaluated for their in vitro cyclooxygenase (COX-1/COX-2) inhibitory activity. The SAR study mainly involved the variations at positions C-3, C-5 and N-1 of the pyrazole ring. Several small hydrophobic groups at/around position-4 of C-5 phenyl, viz. 3,4-dimethylphenyl analog 9, 3-methyl-4-methylsulfanylphenyl analog 14 and 2,3-dihydrobenzo[b]thiophenyl analog 17, exhibited impressive COX-2 inhibitory potency. In general, the sulfonamide analogues with a CHF2 at C-3 were found to be more potent than those having a CF3 group. The three dimensional quantitative structure activity relationship comprising comparative molecular field analysis (3D-QSAR-CoMFA) afforded the models with high predictivity which further validated the acceptance of hydroxymethyl (CH2OH) group in the hydrophilic pocket of the COX-2 enzyme. (c) 2005 Elsevier SAS. All rights reserved.
• Synthesis and luminescence-spectral properties of benzoheterocyclic β-diketones and their complexes with europium
  作者：T. S. Kostryukova、N. P. Ivanovskaya、A. I. Lyamin、D. V. Romanov、N. S. Osin、G. V. Zatonsky、N. V. Vasil’ev

  DOI：10.1134/s1070363212030152

  日期：2012.3

  In order to solve some environmental and biomedical problems, we synthesized fluorinated heterocyclic beta-diketones and estimated the luminescence-spectral properties of these compounds complexes with the ions of rare-earth elements as the possible reagents for immunofluorescence analysis.