ethyl 3-amino-4-(benzo[d] [1,3]dioxol-5-yl)-7-cyano-1-(2-ethoxy-2-oxoethyl)-5-methyl-1H-indole-2-carboxylate | 1338443-02-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl 3-amino-4-(benzo[d] [1,3]dioxol-5-yl)-7-cyano-1-(2-ethoxy-2-oxoethyl)-5-methyl-1H-indole-2-carboxylate
• 英文别名: Ethyl 3-amino-4-(1,3-benzodioxol-5-yl)-7-cyano-1-(2-ethoxy-2-oxoethyl)-5-methylindole-2-carboxylate；ethyl 3-amino-4-(1,3-benzodioxol-5-yl)-7-cyano-1-(2-ethoxy-2-oxoethyl)-5-methylindole-2-carboxylate
• CAS: 1338443-02-9
• 化学式: C₂₄H₂₃N₃O₆
• 分子量: 449.463
• InChiKey: CIZOADBXEKLING-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  33
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  126
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-amino-4-(benzo[d][1,3]dioxol-5-yl)-5-methylisophthalonitrile 、 溴乙酸乙酯 在 potassium hydroxide 作用下， 以 乙腈 为溶剂， 反应 2.0h， 以69%的产率得到ethyl 3-amino-6-(benzo[d] [1,3]dioxol-5-yl)-7-cyano-1-(2-ethoxy-2-oxoethyl)-5-methyl-1H-indole-2-carboxylate
  参考文献：
  名称：

  One-step synthesis of 4-alkyl-3-aryl-2,6-dicyanoanilines and their use in the synthesis of highly functionalized 2,3,5,6,7- and 2,3,4,5,7-substituted indoles

  摘要：

  A three-component, one-step method for the synthesis of 4-alkyl-3-aryl-2,6-dicyanoanilines involving reaction of alkyl aldehyde, malononitrile and aryl aldehyde in presence of morpholine is reported. Highly functionalized 2,3,5,6,7- and 2,3,4,5,7-substituted indoles were prepared from these dicyanoanilines by reaction with ethyl bromoacetate. These substituted dicyanoanilines and indoles have a potential to be converted into various other compounds taking advantage of various functional groups present in these molecules. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.08.064

文献信息

• [EN] NOVEL COMPOUNDS AND USES THEREOF<br/>[FR] NOUVEAUX COMPOSÉS ET LEURS UTILISATIONS
  申请人：COUNCIL SCIENT IND RES

  公开号：WO2016199172A2

  公开（公告）日：2016-12-15

  The present invention disclosed a novel compound of formula (I), (II) and (III) and process for preparation thereof. Further, the present invention provides a pharmaceutical composition comprising compound of formula (I) or (II) or (III) and use of said compounds for the treatment of cancer and in cell imaging applications.