55099-13-3

Basic information

• Product Name: 1-(4,7-dimethoxy-1H-indol-3-yl)ethanone
• CAS NO: 55099-13-3
• Molecular Formula: C₁₂H₁₃NO₃
• Molecular Weight: 219.2365
• Mol File: 55099-13-3.mol

Chemical Properties

• Boiling Point: 414.5°C at 760 mmHg
• Flash Point: 204.5°C
• Density: 1.208g/cm³
• Vapor Pressure: 4.43E-07mmHg at 25°C
• Refractive Index: 1.598
• CAS DataBase Reference: 1-(4,7-dimethoxy-1H-indol-3-yl)ethanone(CAS DataBase Reference)
• NIST Chemistry Reference: 1-(4,7-dimethoxy-1H-indol-3-yl)ethanone(55099-13-3)
• EPA Substance Registry System: 1-(4,7-dimethoxy-1H-indol-3-yl)ethanone(55099-13-3)

Safety Data

• Hazardous Substances Data: 55099-13-3(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
1-(4,7-dimethoxy-1H-indol-3-yl)ethanone is used as a precursor for the production of various pharmaceuticals, leveraging its potential medicinal properties to contribute to the development of new drugs.
Used in Agrochemical Industry:
In the agrochemical sector, 1-(4,7-dimethoxy-1H-indol-3-yl)ethanone is utilized as a starting material for the synthesis of different agrochemicals, potentially enhancing crop protection and yield.
Used in Natural Products Synthesis:
1-(4,7-dimethoxy-1H-indol-3-yl)ethanone serves as a key intermediate in the synthesis of natural products, allowing for the creation of novel substances that can be used in various applications, from cosmetics to therapeutics.
Used in Medicinal Chemistry Research:
1-(4,7-dimethoxy-1H-indol-3-yl)ethanone is used as a subject of research for its potential as an anti-inflammatory and antitumor agent, with the aim of discovering new treatments for various diseases and conditions.
Used in Organic Chemistry:
As a building block in organic chemistry, 1-(4,7-dimethoxy-1H-indol-3-yl)ethanone is employed in the synthesis of novel organic compounds, contributing to the advancement of chemical knowledge and the creation of new materials with diverse applications.

Upstream product

• 23876-39-3 4,7-dimethoxylindole 
• 127-19-5 N,N-dimethyl acetamide 
• 75-36-5 acetyl chloride 

Downstream Products

• 1036765-54-4 3-acetyl-1-(4-fluorobenzyl)-4,7-dimethoxy-1H-indole 
• 1064710-50-4 ethyl 4-[1-(4-fluorobenzyl)-4,7-dimethoxy-1H-indol-3-yl]-2-hydroxy-4-oxobut-2-enoate 
• 1064710-54-8 4-[1-(4-fluorobenzyl)-4,7-dimethoxy-1H-indol-3-yl]-2-hydroxy-4-oxobut-2-enoic acid 
• 1421942-33-7 4-[1-(2,4-dichlorobenzyl)-4,7-dimethoxy-1H-indol-3-yl]-2-hydroxy-4-oxobut-2-enoic acid 
• 1421942-29-1 ethyl 4-[1-(2,4-dichlorobenzyl)-4,7-dimethoxy-1H-indol-3-yl]-2-hydroxy-4-oxobut-2-enoate 
• 1421942-25-7 3-acetyl-4,7-dimethoxy-1-(2,4-dichlorobenzyl)-1H-indole 

Relevant articles and documents

Synthesis, biological screening and ADME prediction of benzylindole derivatives as novel anti-HIV-1, anti-fungal and anti-bacterial agents

Present study is focused on design, synthesis, and biological evaluation of substituted benzylindole derivatives as anti-HIV, anti-fungal, and anti-bacterial agents. Out of the reported compounds, compound B1 and B2 showed potent Anti-HIV activity, wherea

HIV-1 integrase strand-transfer inhibitors: Design, synthesis and molecular modeling investigation

This study is focused on a new series of benzylindole derivatives with various substituents at the benzene-fused ring, suggested by our 3D pharmacophore model developed for HIV-1 integrase inhibitors (INIs). All synthesized compounds proved to be active in the nanomolar range (6-35 nM) on the strand-transfer step (ST). In particular, derivative 4-[1-(4-fluorobenzyl)- 5,7-dimethoxy-1H-indol-3-yl]-2-hydroxy-4-oxobut-2-enoic acid (8e), presenting the highest best-fit value on pharmacophore model, showed a potency comparable to that of clinical INSTIs GS 9137 (1) and MK-0518 (2). The binding mode of our molecules has been investigated using the recently published crystal structure of the complex of full-length integrase from the prototype foamy virus in complex with its cognate DNA (PFV-IN/DNA). The results highlighted the ability of derivative 8e to assume the same binding mode of MK-0518 and GS 9137.

A refined pharmacophore model for HIV-1 integrase inhibitors: Optimization of potency in the 1H-benzylindole series

We report herein the development of a new three-dimensional pharmacophore model for HIV-1 integrase inhibitors which led to the discovery of some 4-[1-(4-fluorobenzyl)-1H-indol-3-yl]-2-hydroxy-4-oxobut-2-enoic acids that are able to specifically inhibit the strand transfer step of integration at nanomolar concentration. The synthesis of the new designed molecules is also described.