methyl 4,5,6,7-tetrahydro-1H-indole-3-carboxylate | 1394248-07-7

• 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 4,5,6,7-tetrahydro-1H-indole-3-carboxylate
• 英文别名: tetrahydroindole-3-carboxylate methyl ester
• CAS: 1394248-07-7
• 化学式: C₁₀H₁₃NO₂
• 分子量: 179.219
• InChiKey: YJMNLCFFWGFCDQ-UHFFFAOYSA-N

物化性质

• 沸点：
  383.9±42.0 °C(Predicted)
• 密度：
  1.175±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  42.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  methyl 4,5,6,7-tetrahydro-1H-indole-3-carboxylate 在 盐酸 、 水 、 双(三甲基硅烷基)氨基钾 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 水 、 甲苯 为溶剂， 反应 65.5h， 生成 1-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
  参考文献：
  名称：

  [EN] COMPOUNDS AND USES THEREOF
  [FR] COMPOSÉS ET LEURS UTILISATIONS

  摘要：

  本公开涉及用于治疗BAF复合物相关疾病的化合物。

  公开号：

  WO2020160100A1
• 作为产物：
  描述：

  perhydroindole-3-carboxylate methyl ester 在 chlorohydrido(2,6-bis(di-tert-butylphosphinito)phen-1-yl)iridium(III) 、 sodium t-butanolate 作用下， 反应 72.0h， 以89%的产率得到methyl 4,5,6,7-tetrahydro-1H-indole-3-carboxylate
  参考文献：
  名称：

  用铱钳催化剂对吲哚和咔唑分子进行无溶剂选择性脱氢。

  摘要：

  发现一种先前已知的铱POCOP夹钳催化剂选择性地使几个吲哚和咔唑分子的杂环部分脱氢。发现这些分子具有“活性窗口”（172-178℃），在该窗口上仅杂环经历了脱氢。所有反应均在无溶剂条件下进行，所选底物的收率非常好，并且通过蒸馏或氧化铝栓塞过滤分离了产物。

  DOI：

  10.1039/c4cc02073a

文献信息

• Hexafluoroisopropanol: a powerful solvent for the hydrogenation of indole derivatives. Selective access to tetrahydroindoles or cis-fused octahydroindoles
  作者：Damien Clarisse、Bernard Fenet、Fabienne Fache

  DOI：10.1039/c2ob25980j

  日期：——

  Pd/C in HFIP was used to hydrogenate indole derivatives under relatively mild conditions, leading to potential synthetic intermediates of bioactive compounds. Depending on their substitution, tetrahydroindoles or octahydroindoles could selectively be obtained.

  HFIP中的Pd / C用于在相对温和的条件下氢化吲哚衍生物，从而导致潜在的生物活性化合物的合成中间体。根据它们的取代，可以选择性地获得四氢吲哚或八氢吲哚。
• SUSTAINED HIV PROTEASE INHIBITOR
  申请人：Shionogi & Co., Ltd.

  公开号：EP3192794A1

  公开（公告）日：2017-07-19

  The present invention provides useful compounds for HIV protease inhibitor. A compound represented by formula or its pharmaceutically acceptable salt Formula: wherein ring A is R4 is -Y-Z, hydrogen atom, halogen, hydroxy and the like, R5 is hydrogen atom, halogen, hydroxy and the like, R6 is each independently halogen, hydroxy, carboxy and the like, ring A may be substituted with said R6 at any substitutable position(s), a is an integer of 0 to 7, ring B is substituted or unsubstituted aromatic carbocyclyl, or substituted or unsubstituted aromatic heterocyclyl, ring C is substituted or unsubstituted aromatic carbocyclyl, substituted or unsubstituted non-aromatic carbocyclyl, substituted or unsubstituted aromatic heterocyclyl, or substituted or unsubstituted non-aromatic heterocyclyl, R1 is -Y-Z, substituted or unsubstituted alkyl, substituted or unsubstituted alkenyl, substituted or unsubstituted alkynyl and the like, R2 and R3 are each independently -Y-Z or hydrogen atom, provided that at least one of R1, R2, R3 and R4 is a group represented by formula: -Y-Z, Y is a bond, or a spacer of any combination selected from the group consisting of -O-, -S-, -NR7-, -C(=O)-, -SO-, -SO2-, -NR7-C(=O)-, -C(=O)-NR7-, -NR7-C(=O)-NR7-, -NR7-C(=O)-O-, -SO2-NR7-, -NR7-SO2-, substituted or unsubstituted alkylene, substituted or unsubstituted alkenylene, substituted or unsubstituted alkynylene, substituted or unsubstituted aromatic carbocyclediyl, substituted or unsubstituted non-aromatic carbocyclediyl, substituted or unsubstituted aromatic heterocyclediyl and substituted or unsubstituted non-aromatic heterocyclediyl, R7 are each independently hydrogen atom, hydroxy, carboxy and the like, and Z is substituted aromatic carbocyclyl, substituted non-aromatic carbocyclyl, substituted aromatic heterocyclyl or substituted non-aromatic heterocyclyl.

  本发明提供了用于 HIV 蛋白酶抑制剂的有用化合物。由式或其药学上可接受的盐代表的化合物 式： 其中环 A 是 R4为-Y-Z、氢原子、卤素、羟基等、 R5 是氢原子、卤素、羟基等、 R6 各自独立地为卤素、羟基、羧基等、 环 A 可在任何可取代的位置被所述 R6 取代、 a 是 0 至 7 的整数、 环 B 是取代或未取代的芳香族碳环，或取代或未取代的芳香族杂环、 环 C 是取代或未取代的芳香族碳环，取代或未取代的非芳香族碳环，取代或未取代的芳香族杂环，或取代或未取代的非芳香族杂环、 R1 是-Y-Z、取代或未取代的烷基、取代或未取代的烯基、取代或未取代的炔基等、 R2 和 R3 各自独立地为-Y-Z 或氢原子、 条件是 R1、R2、R3 和 R4 中至少有一个是由式表示的基团：-Y-Z、 Y 是键，或选自以下组别的任意组合的间隔物：-O-、-S-、-NR7-、-C(=O)-、-SO-、-SO2-、-NR7-C(=O)-、-C(=O)-NR7-、-NR7-C(=O)-NR7-、-NR7-C(=O)-O-、-SO2-、-NR7-SO2-、取代或未取代的亚烷基、取代或未取代的烯基、取代或未取代的炔基、取代或未取代的芳香族碳环基、取代或未取代的非芳香族碳环基、取代或未取代的芳香族杂环基和取代或未取代的非芳香族杂环基、 R7 各自独立地为氢原子、羟基、羧基等，以及 Z 是取代的芳香族碳环基、取代的非芳香族碳环基、取代的芳香族杂环基或取代的非芳香族杂环基。
• EP3192794
  申请人：——

  公开号：——

  公开（公告）日：——
• LONG-ACTING HIV PROTEASE INHIBITOR
  申请人：Shionogi & Co., Ltd.

  公开号：US20170253607A1

  公开（公告）日：2017-09-07

  The present invention provides useful compounds for HIV protease inhibitor. A compound represented by the following formula or its pharmaceutically acceptable salt: wherein ring A is R 4 is —Y—Z, hydrogen atom, halogen, hydroxy and the like, R 5 is hydrogen atom, halogen, hydroxy and the like, R 6 is each independently halogen, hydroxy, carboxy and the like, ring A may be substituted with said R 6 at any substitutable position(s), a is an integer of 0 to 7, ring B is substituted or unsubstituted aromatic carbocyclyl, or substituted or unsubstituted aromatic heterocyclyl, ring C is substituted or unsubstituted aromatic carbocyclyl, substituted or unsubstituted non-aromatic carbocyclyl, substituted or unsubstituted aromatic heterocyclyl, or substituted or unsubstituted non-aromatic heterocyclyl, R 1 is —Y—Z, substituted or unsubstituted alkyl, substituted or unsubstituted alkenyl, substituted or unsubstituted alkynyl and the like, R 2 and R 3 are each independently —Y—Z or hydrogen atom, provided that at least one of R 1 , R 2 , R 3 and R 4 is a group represented by formula: —Y—Z, Y is a bond, or a spacer of any combination selected from the group consisting of —O—, —S—, —NR 7 —, —C(═O)—, —SO—, —SO 2 —, —NR 7 —C(═O)—, —C(═O)—NR 7 —, —NR 7 —C(═O)—NR 7 —, —O—C(═O)—NR 7 —, —NR 7 —C(═O)—O—, —SO 2 —NR 7 —, —NR 7 —SO 2 —, substituted or unsubstituted alkylene, substituted or unsubstituted alkenylene, substituted or unsubstituted alkynylene, substituted or unsubstituted aromatic carbocyclediyl, substituted or unsubstituted non-aromatic carbocyclediyl, substituted or unsubstituted aromatic heterocyclediyl and substituted or unsubstituted non-aromatic heterocyclediyl, R 7 are each independently hydrogen atom, hydroxy, carboxy and the like, and Z is substituted aromatic carbocyclyl, substituted non-aromatic carbocyclyl, substituted aromatic heterocyclyl or substituted non-aromatic heterocyclyl.
• COMPOUNDS AND USES THEREOF
  申请人：Foghorn Therapeutics Inc.

  公开号：US20220119378A1

  公开（公告）日：2022-04-21

  The present disclosure features compounds useful for the treatment of BAF complex-related disorders.