Ethyl 2-(6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl)acetate

Base Information

• Chemical Name: Ethyl 2-(6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl)acetate
• CAS No.: 231294-93-2
• Molecular Formula: C₁₉H₁₅Cl₂NO₃
• Molecular Weight: 376.239
• DSSTox Substance ID: DTXSID50453648
• Wikidata: Q82274846
• Mol file: 231294-93-2.mol

Synonyms:231294-93-2;Ethyl 2-(6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl)acetate;[6-Chloro-2-(4-chloro-benzoyl)-1H-indol-3-yl]-acetic acid ethyl ester;Ethyl [6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl]acetate;Ethyl 2-[6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl]acetate;ETHYL 6-CHLORO-2-(4-CHLOROBENZOYL)INDOL-3-ACETIC ACID;1H-Indole-3-acetic acid, 6-chloro-2-(4-chlorobenzoyl)-, ethyl ester;SCHEMBL6170578;DTXSID50453648;XRTINSQEAJZONZ-UHFFFAOYSA-N;Ethyl 6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-acetic acid;Methyl(S)-2-(N-Boc-Amino)-3-(5-methoxyindol-3-yl)propionate

Chemical Property of Ethyl 2-(6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl)acetate

Chemical Property:

• XLogP3: 5.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 375.0428987
• Heavy Atom Count: 25
• Complexity: 493

Purity/Quality:

98%Min ^*data from raw suppliers

Ethyl2-(6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl)acetate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)CC1=C(NC2=C1C=CC(=C2)Cl)C(=O)C3=CC=C(C=C3)Cl

Technology Process of Ethyl 2-(6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl)acetate

There total 6 articles about Ethyl 2-(6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl)acetate 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: 81.0%

tert-butyl methyl ether (1634-04-4) + 1,8-diazabicyclo[5.4.0]undec-7-ene (6674-22-2,83329-50-4) + 4-chlorobenzoylmethyl bromide (536-38-9) + 3-[4-chloro-2-(4-toluenesulfonylamino)phenyl]acrylic acid ethyl ester (540734-09-6) → [6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl]acetic acid ethyl ester (231294-93-2)

Guidance literature:

With potassium carbonate; In N,N-dimethyl acetamide;

Reference yield: 81.0%

4-chlorobenzoylmethyl bromide (536-38-9) + 3-[4-chloro-2-(4-toluenesulfonylamino)phenyl]acrylic acid ethyl ester (540734-09-6) → [6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl]acetic acid ethyl ester (231294-93-2)

Guidance literature:

4-chlorobenzoylmethyl bromide; 3-[4-chloro-2-(4-toluenesulfonylamino)phenyl]acrylic acid ethyl ester; With potassium carbonate; In N,N-dimethyl acetamide; for 0.5h;

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In N,N-dimethyl acetamide; for 1h;

DOI:10.1021/jo034274r

Reference yield:

2-chloro-5-bromonitrobenzene (41513-04-6) → [6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl]acetic acid ethyl ester (231294-93-2)

Guidance literature:

Multi-step reaction with 4 steps

1.1: 95 percent / Pd(OAc)2; PPh₃; Et₃N / dimethylformamide / 10 h / 87 °C

2.1: 91 percent / iron powder; ammonium chloride / ethanol; H₂O / 1 h / 85 °C

3.1: 93 percent / pyridine / CH₂Cl₂ / 18 h / 20 °C

4.1: K₂CO₃ / N,N-dimethyl-acetamide / 0.5 h

4.2: 81 percent / DBU / N,N-dimethyl-acetamide / 1 h

With pyridine; palladium diacetate; ammonium chloride; iron; potassium carbonate; triethylamine; triphenylphosphine; In ethanol; dichloromethane; N,N-dimethyl acetamide; water; N,N-dimethyl-formamide; 1.1: Heck reaction;

DOI:10.1021/jo034274r

upstream raw materials:

4-chlorobenzoylmethyl bromide

3-[4-chloro-2-(4-toluenesulfonylamino)phenyl]acrylic acid ethyl ester

2-chloro-5-bromonitrobenzene

ethyl acrylate

Downstream raw materials:

[6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl]acetic acid

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