tert-butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate

Base Information

• Chemical Name: tert-butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate
• CAS No.: 1256584-75-4
• Molecular Formula: C₂₅H₂₇IN₂O₂
• Molecular Weight: 514.406
• Mol file: 1256584-75-4.mol

Synonyms:tert-butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate;tert-butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate-10;6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate;2-Methyl-2-propanyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)-2-propany l]-1H-indole-3-carboxylate

Chemical Property of tert-butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate

Chemical Property:

• Boiling Point: 609.3±55.0 °C(Predicted)
• PKA: 14.00±0.30(Predicted)
• PSA: 65.88000
• Density: 1.43±0.1 g/cm3(Predicted)
• LogP: 6.48778

Purity/Quality:

99% ^*data from raw suppliers

tert-?Butyl6-?Cyano-?2-?(2-?(4-?ethyl-?3-?iodophenyl)?propan-?2-?yl)?-?1H-?indole-?3-?carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: tert-?Butyl 6-?Cyano-?2-?(2-?(4-?ethyl-?3-?iodophenyl)?propan-?2-?yl)?-?1H-?indole-?3-?carboxylate is an intermediate of Alectinib (C183360), a highly selective and potent anaplastic lymphoma kinase (ALK) inhibitor capable of blocking the resistant gatekeeper mutant, which results in reduced cell growth.

Technology Process of tert-butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate

There total 11 articles about tert-butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-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: 74.35%

tert-butyl 2-(4-cyano-2-nitro-phenyl)-4-(4-ethyl-3-iodo-phenyl)-4-methyl-3-oxo-pentanoate → tert-butyl 6-cyano-2-[1-(4-ethyl-3-iodo-phenyl)-1-methyl-ethyl]-1H-indole-3-carboxylate (1256584-75-4)

Guidance literature:

With sodium dithionite; In tetrahydrofuran; water; at 15 - 35 ℃; for 4.5h;

Reference yield:

mono-tert-butyl malonate (40052-13-9) → tert-butyl 6-cyano-2-[1-(4-ethyl-3-iodo-phenyl)-1-methyl-ethyl]-1H-indole-3-carboxylate (1256584-75-4)

Guidance literature:

Multi-step reaction with 3 steps

1.1: magnesium chloride; triethylamine / toluene; isopropyl alcohol; 1,2-dimethoxyethane / 5 h / 25 - 30 °C

1.2: 10 h / 25 - 70 °C

2.1: caesium carbonate / N,N-dimethyl-formamide / 8 h / 25 - 50 °C

3.1: sodium dithionite / water; tetrahydrofuran / 5 h / 25 - 30 °C / Large scale

With sodium dithionite; caesium carbonate; triethylamine; magnesium chloride; In tetrahydrofuran; 1,2-dimethoxyethane; water; N,N-dimethyl-formamide; isopropyl alcohol; toluene;

Reference yield:

4-chloro-3-nitrobenzonitrile (939-80-0) + mono-tert-butyl malonate (40052-13-9) + 2-(4-ethyl-3-iodophenyl)-2-methylpropanoic acid (1256584-73-2) → tert-butyl 6-cyano-2-[1-(4-ethyl-3-iodo-phenyl)-1-methyl-ethyl]-1H-indole-3-carboxylate (1256584-75-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: magnesium chloride / 1,2-dimethoxyethane / 0.25 h / 25 - 30 °C / Inert atmosphere; Large scale

1.2: 5 h / 25 - 30 °C / Inert atmosphere; Large scale

1.3: Large scale

2.1: sodium dithionite / water; tetrahydrofuran / 5 h / 25 - 30 °C / Large scale

With sodium dithionite; magnesium chloride; In tetrahydrofuran; 1,2-dimethoxyethane; water;

upstream raw materials:

ethylbenzene

2-bromo-1-(4-ethylphenyl)-2-methyl-propan-1-one

methyl 2-(4-ethylphenyl)-2-methyl-propanoate

2-(4-ethylphenyl)-2-methyl-propanoic acid

Downstream raw materials:

C⁽²⁴⁸⁾H₅₄₀₂

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