ethyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate

Base Information

• Chemical Name: ethyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate
• CAS No.: 163160-58-5
• Molecular Formula: C12H10ClNO3
• Molecular Weight: 251.6657
• DSSTox Substance ID: DTXSID10437262
• Nikkaji Number: J638.588E
• Wikidata: Q82252737
• Mol file: 163160-58-5.mol

Synonyms:163160-58-5;ethyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate;2-(5-Chloro-1H-indol-3-yl)-2-oxoacetic acid ethyl ester;Ethyl 2-(5-Chloro-3-indolyl)-2-oxoacetate;MFCD12546261;1H-Indole-3-acetic acid, 5-chloro-alpha-oxo-, ethyl ester;ethyl2-(5-chloro-1H-indol-3-yl)-2-oxoacetate;SCHEMBL404854;DTXSID10437262;WXWCGWHURZEBEH-UHFFFAOYSA-N;AKOS006297223;PB41006;AS-53212;SY058618;CS-0049531;FT-0724917;P16204;A919900;2-(5-Chloro-1H-indol-3-yl)glyoxylic acid ethyl ester

Chemical Property of ethyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate

Chemical Property:

• Boiling Point: 422.3±25.0 °C(Predicted)
• PKA: 13.67±0.30(Predicted)
• PSA: 59.16000
• Density: 1.383±0.06 g/cm3(Predicted)
• LogP: 2.56710
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 251.0349209
• Heavy Atom Count: 17
• Complexity: 321

Purity/Quality:

99%, ^*data from raw suppliers

1H-INDOLE-3-ACETICACID,5-CHLORO-α-OXO-,ETHYLESTER 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(=O)C1=CNC2=C1C=C(C=C2)Cl

Technology Process of ethyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate

There total 4 articles about ethyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 83.0%

ethanol (64-17-5) + 2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl chloride (883-55-6) → (5-chloro-1H-indol-3-yl)-oxo-acetic acid ethyl ester (163160-58-5)

Guidance literature:

In benzene; for 20h; Ambient temperature;

Reference yield: 77.0%

5-chloro-1H-indole (17422-32-1) + Ethyl oxalyl chloride (4755-77-5) → (5-chloro-1H-indol-3-yl)-oxo-acetic acid ethyl ester (163160-58-5)

Guidance literature:

With pyridine; In diethyl ether; at 0 - 5 ℃;

Reference yield:

5-chloro-1H-indole (17422-32-1) → (5-chloro-1H-indol-3-yl)-oxo-acetic acid ethyl ester (163160-58-5)

Guidance literature:

Multi-step reaction with 2 steps

1: diethyl ether / 3 h / 25 °C

2: Et₃N / 2 h / 78 °C

With triethylamine; In diethyl ether;

DOI:10.1016/j.bmcl.2005.05.061

upstream raw materials:

ethanol

2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl chloride

5-chloro-1H-indole

Ethyl oxalyl chloride

Downstream raw materials:

3-(2-bromo-ethyl)-5-chloro-1H-indole

2-(5-chloro-1H-indol-3-yl)ethanol

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