Methyl 4-chloro-1H-indole-3-carboxylate

Base Information

• Chemical Name: Methyl 4-chloro-1H-indole-3-carboxylate
• CAS No.: 101909-42-6
• Molecular Formula: C10H8ClNO2
• Molecular Weight: 209.632
• Hs Code.: 2933990090
• ChEMBL ID: CHEMBL4855705
• DSSTox Substance ID: DTXSID20542295
• Wikidata: Q82418908
• Mol file: 101909-42-6.mol

Synonyms:101909-42-6;Methyl 4-chloro-1H-indole-3-carboxylate;4-CHLORO-1H-INDOLE-3-CARBOXYLIC ACID METHYL ESTER;1h-indole-3-carboxylic acid,4-chloro-,methyl ester;Methyl 4-Chloroindole-3-carboxylate;CHEMBL4855705;MFCD09841616;1H-Indole-3-carboxylic acid, 4-chloro-, methyl ester;SCHEMBL9937058;DTXSID20542295;BEA90942;BDBM50577593;AKOS015898572;SB30207;Methyl4-chloro-1H-indole-3-carboxylate;AS-69233;SY058831;CS-0061860;W17881

Chemical Property of Methyl 4-chloro-1H-indole-3-carboxylate

Chemical Property:

• PSA: 42.09000
• LogP: 2.60790
• Storage Temp.: 2-8°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 209.0243562
• Heavy Atom Count: 14
• Complexity: 234

Purity/Quality:

97% ^*data from raw suppliers

4-Chloro-1H-indole-3-carboxylicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CNC2=C1C(=CC=C2)Cl

Technology Process of Methyl 4-chloro-1H-indole-3-carboxylate

There total 6 articles about Methyl 4-chloro-1H-indole-3-carboxylate 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: 44.0%

N-(3-chlorophenyl)hydroxylamine (10468-17-4) + propynoic acid methyl ester (922-67-8) → methyl 6-chloro-1H-indole-3-carboxylate (921194-97-0) + methyl 4-chloro-1H-indole-3-carboxylate (101909-42-6)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; In dichloromethane; at 0 - 20 ℃; for 1h; Overall yield = 86 percent;

DOI:10.3390/molecules25235595

Reference yield: 18.0%

methanol (67-56-1) + 4-chloro-1H-indole-3-carboxylic acid (23872-36-8) → methyl 4-chloro-1H-indole-3-carboxylate (101909-42-6)

Guidance literature:

With sulfuric acid; at 80 ℃; for 5h;

DOI:10.1021/acs.jmedchem.1c01077

Reference yield:

3-Nitrochlorobenzene (121-73-3) → methyl 6-chloro-1H-indole-3-carboxylate (921194-97-0) + methyl 4-chloro-1H-indole-3-carboxylate (101909-42-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 5% rhodium-on-charcoal; hydrazine hydrate / tetrahydrofuran / 3 h / 0 - 20 °C

2: 1,4-diaza-bicyclo[2.2.2]octane / dichloromethane / 1 h / 0 - 20 °C

With 1,4-diaza-bicyclo[2.2.2]octane; 5% rhodium-on-charcoal; hydrazine hydrate; In tetrahydrofuran; dichloromethane;

DOI:10.3390/molecules25235595

upstream raw materials:

diazomethane

4-chloro-1H-indole-3-carboxylic acid

3-methoxycarbonylindole

4-chloroindole-3-carboxaldehyde

Downstream raw materials:

4-chloro-1H-indole

4-chloroindole-3-carboxaldehyde

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