Tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylate

Base Information

• Chemical Name: Tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylate
• CAS No.: 388631-93-4
• Molecular Formula: C₁₇H₁₉NO₄
• Molecular Weight: 301.342
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID20698721
• Mol file: 388631-93-4.mol

Synonyms:DTXSID20698721;AKOS030242049

Chemical Property of Tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylate

Chemical Property:

• Vapor Pressure: 8.74E-08mmHg at 25°C
• Refractive Index: 1.535
• Boiling Point: 435.5°C at 760 mmHg
• Flash Point: 217.2°C
• PSA: 57.53000
• Density: 1.11g/cm³
• LogP: 3.61070
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 301.13140809
• Heavy Atom Count: 22
• Complexity: 452

Purity/Quality:

98% ^*data from raw suppliers

tert-Butyl 3-(3-methoxy-3-oxopropen-1-yl)indole-1-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)C=CC(=O)OC

Technology Process of Tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylate

There total 3 articles about Tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)indole-1-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: 95.0%

di-tert-butyl dicarbonate (24424-99-5) + trans-3-(3-indolyl)acrylsaeuremethylester (19626-92-7) → (E)-tert-butyl 3-(3-methoxy-3-oxoprop-1-en-1-yl)-1H-indole-1-carboxylate (388631-93-4)

Guidance literature:

With potassium carbonate; In tetrahydrofuran; at 60 ℃;

DOI:10.1002/bkcs.10123

Reference yield: 80.0%

1-tert-butoxycarbonyl-3-formylindole (57476-50-3) + methyl (triphenylphosphoranylidene)acetate (21204-67-1,2605-67-6) → (E)-tert-butyl 3-(3-methoxy-3-oxoprop-1-en-1-yl)-1H-indole-1-carboxylate (388631-93-4)

Guidance literature:

In toluene; at 110 ℃;

DOI:10.1021/acs.orglett.7b03192

Reference yield:

trans-3-indole-acrylic acid (1204-06-4,29953-71-7) → (E)-tert-butyl 3-(3-methoxy-3-oxoprop-1-en-1-yl)-1H-indole-1-carboxylate (388631-93-4)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / acetone / 72 h / 60 °C

2: potassium carbonate / tetrahydrofuran / 60 °C

With potassium carbonate; In tetrahydrofuran; acetone;

DOI:10.1002/bkcs.10123

upstream raw materials:

di-tert-butyl dicarbonate

trans-3-(3-indolyl)acrylsaeuremethylester

trans-3-indole-acrylic acid

1-tert-butoxycarbonyl-3-formylindole

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