ethyl 2-phenyl-1H-indole-5-carboximidate | 100562-46-7

• 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: ethyl 2-phenyl-1H-indole-5-carboximidate
• CAS: 100562-46-7
• 化学式: C₁₇H₁₆N₂O
• 分子量: 264.327
• InChiKey: SXSUJKSTQDIESB-UHFFFAOYSA-N

物化性质

• 沸点：
  448.1±37.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  20.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  48.87
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  ethyl 2-phenyl-1H-indole-5-carboximidate 在 氨 作用下， 以 乙醇 为溶剂， 反应 24.0h， 生成 2-phenyl-1H-indole-5-carboximidamide
  参考文献：
  名称：

  Derivatives of 5-amidine indole as inhibitors of thrombin catalytic activity

  摘要：

  Substituted 5-amidine indoles were constructed based upon a computational analysis of putative modes of binding to thrombin utilizing coordinates from the crystal structure of BMS-183,507-alpha-thrombin complex. These analogs display competitive kinetics for the inhibition of human cr-thrombin. The most potent member of this series 17, shows marked potency for thrombin with an inhibition constant, K-i of 260 nM. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00229-6
• 作为产物：
  描述：

  acetophenone p-bromophenylhydrazone 在 盐酸 、 PPA 作用下， 以 喹啉 为溶剂， 反应 14.0h， 生成 ethyl 2-phenyl-1H-indole-5-carboximidate
  参考文献：
  名称：

  Derivatives of 5-amidine indole as inhibitors of thrombin catalytic activity

  摘要：

  Substituted 5-amidine indoles were constructed based upon a computational analysis of putative modes of binding to thrombin utilizing coordinates from the crystal structure of BMS-183,507-alpha-thrombin complex. These analogs display competitive kinetics for the inhibition of human cr-thrombin. The most potent member of this series 17, shows marked potency for thrombin with an inhibition constant, K-i of 260 nM. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00229-6

文献信息

• Amidine derived inhibitors of acid-sensing ion channel-3 (ASIC3)
  作者：Scott D. Kuduk、Ronald K. Chang、Jenny M.-C. Wai、Christina N. Di Marco、Victoria Cofre、Robert M. DiPardo、Sean P. Cook、Matthew J. Cato、Aneta Jovanovska、Mark O. Urban、Michael Leitl、Robert H. Spencer、Stefanie A. Kane、George D. Hartman、Mark T. Bilodeau

  DOI：10.1016/j.bmcl.2009.06.021

  日期：2009.8

  A series of indole amidines modified at the 2-position of the indole ring were evaluated as inhibitors of Acid-Sensing Ion Channel-3 (ASIC3), a novel target for the treatment of chronic pain. (C) 2009 Elsevier Ltd. All rights reserved.