Ethyl 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate

Base Information

• Chemical Name: Ethyl 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate
• CAS No.: 163521-11-7
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.571
• UNII: CB372676VD
• DSSTox Substance ID: DTXSID20460041
• Wikidata: Q72458398
• Mol file: 163521-11-7.mol

Synonyms:163521-11-7;Ethyl 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate;Vilazodone ethyl ester;CB372676VD;ETHYL 5-(4-(4-(5-CYANO-1H-INDOL-3-YL)BUTYL)-PIPERAZIN-1-YL)BENZOFURAN-2-CARBOXYLATE;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;2-Benzofurancarboxylic acid, 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-, ethyl ester;2-Benzofurancarboxylic acid, 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-, ethyl ester;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-Benzofurancarboxylic acid ethyl ester;Ethyl 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxylate;NEAYFBXORWZSFT-UHFFFAOYSA-N;UNII-CB372676VD;SCHEMBL8805890;DTXSID20460041;BCP12354;CS-M1924;AKOS016004152;CS-13843;FT-0732216;L013116;ethyl 5-{4-[4-(5-cyano-3-indolyl)butyl]-1-piperazinyl}benzofuran-2-carbo-xylate;Ethyl5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate

Chemical Property of Ethyl 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate

Chemical Property:

• Boiling Point: 687.8±55.0 °C(Predicted)
• PKA: 15.98±0.30(Predicted)
• PSA: 85.50000
• Density: 1.29
• LogP: 5.11028
• Storage Temp.: 2-8°C
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 470.23179083
• Heavy Atom Count: 35
• Complexity: 761

Purity/Quality:

98%,99%, ^*data from raw suppliers

Vilazodone Ethyl Ester Dihydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCN(CC3)CCCCC4=CNC5=C4C=C(C=C5)C#N
• Uses: Vilazodone ethyl ester dihydrochloride is a precursor to Vilazodone (V265000), a selective serotonin reuptake inhibitor and serotonin 1A receptor agonist that is used to treat patients with major depressive disorder.

Technology Process of Ethyl 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate

There total 9 articles about Ethyl 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-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: 32.0%

3-(4-chlorobutyl)-5-cyanoindole (143612-79-7) + 5-(1-piperazinyl)benzofuran-2-carboxylic acid ethyl ester hydrochloride (765935-67-9) → 5-(4-[4-(5-cyano-3-indolyl)butyl]-1-piperazinyl)benzofuran-2-carboxylic acid ethyl ester (163521-11-7)

Guidance literature:

With potassium carbonate; In acetonitrile;

DOI:10.1021/op300171m

Reference yield:

3-(4-chlorobutyl)-5-cyanoindole (143612-79-7) + 5-(piperazin-1-yl)benzofuran-2-carboxylic acid ethyl ester (163521-20-8) → 5-(4-[4-(5-cyano-3-indolyl)butyl]-1-piperazinyl)benzofuran-2-carboxylic acid ethyl ester (163521-11-7)

Guidance literature:

With tetra-(n-butyl)ammonium iodide; potassium carbonate; potassium iodide; In acetonitrile; at 20 - 82 ℃; for 24h; Reagent/catalyst;

Reference yield:

ethyl 5-nitrobenzo[d]furan-2-carboxylate (69604-00-8) → 5-(4-[4-(5-cyano-3-indolyl)butyl]-1-piperazinyl)benzofuran-2-carboxylic acid ethyl ester (163521-11-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 93 percent / H₂ / Raney Ni / methanol / 27 h / 28 °C

2: 27 percent / K₂CO₃ / butan-1-ol / 48 h / Heating

3: K₂CO₃; Et₃N / acetonitrile / 12 h / Heating

With hydrogen; potassium carbonate; triethylamine; nickel; In methanol; acetonitrile; butan-1-ol;

DOI:10.1021/jm040793q

upstream raw materials:

3-(4-chlorobutyl)-5-cyanoindole

5-(1-piperazinyl)benzofuran-2-carboxylic acid ethyl ester hydrochloride

1H-indole-5-carbonitrile

ethyl 5-nitrobenzo[d]furan-2-carboxylate

Downstream raw materials:

vilazodone

5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}benzofuran-2-carboxylic acid

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