Ethyl 3-bromo-7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

Base Information

• Chemical Name: Ethyl 3-bromo-7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
• CAS No.: 174504-72-4
• Molecular Formula: C₁₁H₁₂BrNO₃
• Molecular Weight: 286.125
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90442874
• Wikidata: Q82260438
• Mol file: 174504-72-4.mol

Synonyms:174504-72-4;Ethyl 3-bromo-7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;1H-INDOLE-2-CARBOXYLIC ACID, 3-BROMO-4,5,6,7-TETRAHYDRO-7-OXO-, ETHYL ESTER;Ethyl 3-bromo-7-oxo-1,4,5,6-tetrahydroindole-2-carboxylate;ethyl 3-bromo-4,5,6,7-tetrahydro-7-oxo-1h-indole-2-carboxylate;DTXSID90442874;WDVQSFIVYXRDAC-UHFFFAOYSA-N;CS-D1049;Ethyl3-bromo-7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ZGA50472;MFCD22741908;AM81159;AS-42119;3-Bromo-4,5,6,7-tetrahydro-7-oxo-1H-indole-2-carboxylic acid ethyl ester

Chemical Property of Ethyl 3-bromo-7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

Chemical Property:

• PSA: 59.16000
• LogP: 2.47290
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 285.00006
• Heavy Atom Count: 16
• Complexity: 308

Purity/Quality:

97% ^*data from raw suppliers

Ethyl3-bromo-7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(C2=C(N1)C(=O)CCC2)Br

Technology Process of Ethyl 3-bromo-7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

There total 6 articles about Ethyl 3-bromo-7-oxo-4,5,6,7-tetrahydro-1H-indole-2-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: 92.0%

ethyl 7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate (119647-73-3) → ethyl 3-bromo-7-oxo-4,5,6,7-tetrahydroindole-2-carboxylate (174504-72-4)

Guidance literature:

With pyridine; pyridinium hydrobromide perbromide; at 0 ℃; for 0.4h;

DOI:10.1248/cpb.44.55

Reference yield:

ethyl 1H-pyrrole-2-carboxylate (2199-43-1) → ethyl 3-bromo-7-oxo-4,5,6,7-tetrahydroindole-2-carboxylate (174504-72-4)

Guidance literature:

Multi-step reaction with 4 steps

1: 87 percent / aluminum chloride / 1,2-dichloro-ethane / 2 h / Ambient temperature

2: triethylsilane, trifluoroacetic acid / 25 h / Ambient temperature

3: trifluoroacetic acid, trifluoroacetic anhydride / 1 h / Ambient temperature

4: 92 percent / pyridinium bromide perbromide, pyridine / 0.4 h / 0 °C

With pyridine; triethylsilane; aluminium trichloride; pyridinium hydrobromide perbromide; trifluoroacetic acid; trifluoroacetic anhydride; In 1,2-dichloro-ethane;

DOI:10.1248/cpb.44.55

Reference yield:

ethyl 4-(3-methoxycarbonylpropyl)pyrrole-2-carboxylate (174504-69-9) → ethyl 3-bromo-7-oxo-4,5,6,7-tetrahydroindole-2-carboxylate (174504-72-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 94 percent / AcOH, 30percent aq. H₂SO₄ / 0.33 h / 100 °C

2: trifluoroacetic acid, trifluoroacetic anhydride / 1 h / Ambient temperature

3: 92 percent / pyridinium bromide perbromide, pyridine / 0.4 h / 0 °C

With pyridine; sulfuric acid; pyridinium hydrobromide perbromide; acetic acid; trifluoroacetic acid; trifluoroacetic anhydride;

DOI:10.1248/cpb.44.55

upstream raw materials:

ethyl 7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

ethyl 1H-pyrrole-2-carboxylate

4-[5-(ethoxycarbonyl)-1H-pyrrol-3-yl]butanoic Acid

4-[5-(ethoxycarbonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid

Downstream raw materials:

ethyl 3,6-dibromo-7-oxo-4,5,6,7-tetrahydroindole-2-carboxylate

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