2-Ethyl 5-methyl 1H-indole-2,5-dicarboxylate

Base Information

• Chemical Name: 2-Ethyl 5-methyl 1H-indole-2,5-dicarboxylate
• CAS No.: 884494-66-0
• Molecular Formula: C₁₃H₁₃NO₄
• Molecular Weight: 247.251
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80370076
• Wikidata: Q72483001
• Mol file: 884494-66-0.mol

Synonyms:884494-66-0;2-Ethyl 5-methyl 1H-indole-2,5-dicarboxylate;Indole-2,5-dicarboxylic acid 2-ethyl ester 5-methyl ester;Indole-2,5-dicarboxylic acid-2-ethyl ester-5-methyl ester;2-O-ethyl 5-O-methyl 1H-indole-2,5-dicarboxylate;2-Ethyl5-methyl1H-indole-2,5-dicarboxylate;DTXSID80370076;MFCD06656020;AKOS015898567;DS-16460;ethyl 5-methoxycarbonylindole-2-carboxylate;CS-0151726;FT-0602313;A842592

Chemical Property of 2-Ethyl 5-methyl 1H-indole-2,5-dicarboxylate

Chemical Property:

• Vapor Pressure: 6.31E-07mmHg at 25°C
• Refractive Index: 1.603
• Boiling Point: 409.8 °C at 760 mmHg
• PKA: 14.10±0.30(Predicted)
• Flash Point: 201.7 °C
• PSA: 68.39000
• Density: 1.273 g/cm³
• LogP: 2.13120
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 247.08445790
• Heavy Atom Count: 18
• Complexity: 331

Purity/Quality:

97% ^*data from raw suppliers

INDOLE-2,5-DICARBOXYLICACID2-ETHYLESTER5-METHYLESTER 97 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)C(=O)OC

Technology Process of 2-Ethyl 5-methyl 1H-indole-2,5-dicarboxylate

There total 2 articles about 2-Ethyl 5-methyl 1H-indole-2,5-dicarboxylate 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: 52.0%

methyl 4-chloro-3-formyl-benzoate (1044920-98-0) + ethyl 2-cyanoacetate (105-56-6) → 2-ethyl 5-methyl 1H-indole-2,5-dicarboxylate (884494-66-0)

Guidance literature:

With copper(l) iodide; caesium carbonate; In dimethyl sulfoxide; at 80 ℃; for 16h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.orglett.9b01158

Reference yield:

Methyl 3-formylbenzoate (52178-50-4) → 2-ethyl 5-methyl 1H-indole-2,5-dicarboxylate (884494-66-0)

Guidance literature:

Multi-step reaction with 2 steps

1: N-chloro-succinimide; 4-trifluoromethylphenylamine; 2-hydroxyl-5-nitro-3-(trifluoromethyl)pyridine; trifluoroacetic acid; palladium diacetate / 1,2-dichloro-ethane / 24 h / 80 °C / Sealed tube

2: copper(l) iodide; caesium carbonate / dimethyl sulfoxide / 16 h / 80 °C / Schlenk technique; Inert atmosphere

With N-chloro-succinimide; copper(l) iodide; 2-hydroxyl-5-nitro-3-(trifluoromethyl)pyridine; 4-trifluoromethylphenylamine; palladium diacetate; caesium carbonate; trifluoroacetic acid; In dimethyl sulfoxide; 1,2-dichloro-ethane;

DOI:10.1021/acs.orglett.9b01158

upstream raw materials:

Methyl 3-formylbenzoate

methyl 4-chloro-3-formyl-benzoate

ethyl 2-cyanoacetate

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