methyl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl)acetate | 1228042-92-9

• 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: methyl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl)acetate
• 英文别名: methyl 2-[2-methyl-5-methoxy-6-(trifluoromethyl)-1-(4-chlorobenzoyl)-1H-indol-3-yl]acetate；Methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate
• CAS: 1228042-92-9
• 化学式: C₂₁H₁₇ClF₃NO₄
• mdl: MFCD32681124
• 分子量: 439.818
• InChiKey: HXUFVCSJITVYEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  57.5
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  、 trifluoromethylcopper(I) 在 tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate 作用下， 以 乙腈 为溶剂， 反应 3.0h， 以59%的产率得到methyl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl)acetate
  参考文献：
  名称：

  用于位点选择性晚期三氟甲基化的芳基S盐。

  摘要：

  已经发现将CF 3基团掺入芳烃在药物发现中的重要性日益增加。在本文中，我们报道了芳基ian盐与铜基三氟甲基试剂的首次光氧化还原催化交叉偶联，这使得芳烃的位点选择性后期三氟甲基化成为可能。该反应以宽泛的官能团耐受性进行，即使对于克级的复杂小分子也是如此。该方法进一步扩展到生产五氟乙基化衍生物。

  DOI：

  10.1002/anie.201906672

文献信息

• [EN] REAGENTS AND PROCESS FOR DIRECT C-H FUNCTIONALIZATION<br/>[FR] RÉACTIFS ET PROCÉDÉ POUR LA FONCTIONNALISATION DIRECTE DE LA LIAISON C-H
  申请人：STUDIENGESELLSCHAFT KOHLE MBH

  公开号：WO2020094673A1

  公开（公告）日：2020-05-14

  Thianthrene derivative of the Formula (I): wherein R1 to R8 may be the same or different and are selected from hydrogen, Cl, F, a partially or fully fluorinated C1 to C6 alkyl group, and wherein n is 0 or 1, with the proviso that at least one of R1 to R8 is not hydrogen and process for C-H functionalization of aromatic compounds using this compound.

  Thianthrene衍生物的化学式（I）：其中R1到R8可以相同也可以不同，并且选择自氢、Cl、F、部分或完全氟化的C1到C6烷基基团，其中n为0或1，但R1到R8中至少有一个不是氢，并且使用该化合物进行芳香化合物的C-H官能团化的方法。
• SUBSTITUTED 2-(5-HYDROXY-2-METHYL-1H-INDOLE-3-YL)ACETIC ACIDS AND ETHERS THEREOF AND THE USE OF SAME TO TREAT VIRAL DISEASES
  申请人：Ivashchenko Andrey Alexandrovich

  公开号：US20110230524A1

  公开（公告）日：2011-09-22

  The present invention relates to novel substituted 2-(5-hydroxy-2-methyl-1H-indol-3-yl)acetic acids, to novel antiviral active ingredients, pharmaceutical compositions, antiviral medicaments, methods for prophylaxis and treatment of viral diseases particularly caused by influenza viruses and infectious hepatisis C (HCV) viruses. Novel substituted 2-(5-hydroxy-2-methyl-1H-indol-3-yl)acetic acids, their esters of the general formula 1 and pharmaceutically acceptable salts and/or hydrates thereof have been disclosed wherein: R 1 represents amino group substituent selected from hydrogen, optionally substituted C 1 -C 5 alkyl, acyl or sulfonyl; R 2 and R 4 independently of each other represent alkyl substituent selected from hydrogen, halogen, optionally substituted C 1 -C 3 alkyl, optionally substituted hydroxyl, optionally substituted amino group, optionally substituted aminomethyl, substituted mercapto group; R 3 represents hydrogen, optionally substituted lower C 1 -C 5 alkyl; R 5 represents cyclic system substituent selected from hydrogen, fluorine, trifluoromethyl, carboxy group, alkyloxycarbonyl, possibly substituted aryl, heterocyclyl, optionally substituted aminomethyl, cyano group; R 6 represents hydroxyl group substituent selected from hydrogen, optionally substituted C 1 -C 5 alkyl, acyl.

  本发明涉及新的取代2-(5-羟基-2-甲基-1H-吲哚-3-基)乙酸，新的抗病毒活性成分，制药组合物，抗病毒药物，以及用于预防和治疗由流感病毒和丙型肝炎病毒（HCV）引起的病毒性疾病的方法。已经披露了新的取代2-(5-羟基-2-甲基-1H-吲哚-3-基)乙酸，其酯具有一般式1和其药用可接受的盐和/或水合物其中：R1代表氨基取代基，可选地取代的C1-C5烷基，酰基或磺酰基；R2和R4独立地代表氢，卤素，可选地取代的C1-C3烷基，可选地取代的羟基，可选地取代的氨基基团，可选地取代的氨甲基，取代的巯基团；R3代表氢，可选地取代的较低C1-C5烷基；R5代表环系统取代基，选择自氢，氟，三氟甲基，羧基，烷氧羰基，可能取代的芳基，杂环烷基，可选地取代的氨甲基，氰基；R6代表羟基取代基，选择自氢，可选地取代的C1-C5烷基，酰基。
• Direct Decarboxylation of Trifluoroacetates Enabled by Iron Photocatalysis**
  作者：Sara Fernández‐García、Veronika O. Chantzakou、Francisco Juliá‐Hernández

  DOI：10.1002/anie.202311984

  日期：2024.1.25

  Iron photocatalysis enables repurposing inexpensive trifluoroacetates as reagents for the C(sp2)−H trifluoromethylation. Thanks to the complementary inner-sphere electron-transfer pathway, photodecarboxylation occurs under mild conditions and can be applied to complex molecules, including natural products and pharmaceuticals.

  铁光催化可以重新利用廉价的三氟乙酸盐作为 C(sp 2 )−H 三氟甲基化的试剂。由于互补的内球电子转移途径，光脱羧在温和条件下发生，可应用于复杂分子，包括天然产物和药物。
• REAGENTS AND PROCESS FOR DIRECT C-H FUNCTIONALIZATION
  申请人：STUDIENGESELLSCHAFT KOHLE MBH

  公开号：US20220002263A1

  公开（公告）日：2022-01-06

  The present invention refers to a process for direct C—H functionalization, the reagents used in the process and the use thereof for the direct C—H functionalization as well as the so-obtained products.
• US8481587B2
  申请人：——

  公开号：US8481587B2

  公开（公告）日：2013-07-09