1H-Indole, 1-benzoyl-3-methyl-

Base Information

• Chemical Name: 1H-Indole, 1-benzoyl-3-methyl-
• CAS No.: 57826-37-6
• Molecular Formula: C16H13NO
• Molecular Weight: 235.285
• DSSTox Substance ID: DTXSID80481651
• Nikkaji Number: J1.086.478J
• Wikidata: Q82317180
• Mol file: 57826-37-6.mol

Synonyms:1H-Indole, 1-benzoyl-3-methyl-;57826-37-6;(3-methylindol-1-yl)-phenylmethanone;(3-methyl-1H-indol-1-yl)(phenyl)methanone;SCHEMBL14301382;DTXSID80481651

Chemical Property of 1H-Indole, 1-benzoyl-3-methyl-

Chemical Property:

• PSA: 22.00000
• LogP: 3.63820
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 235.099714038
• Heavy Atom Count: 18
• Complexity: 308

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CN(C2=CC=CC=C12)C(=O)C3=CC=CC=C3

Technology Process of 1H-Indole, 1-benzoyl-3-methyl-

There total 16 articles about 1H-Indole, 1-benzoyl-3-methyl- 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: 99.0%

3-Methylindole (83-34-1) + benzoyl chloride (98-88-4) → (3-methyl-1H-indol-1-yl)(phenyl)methanone (57826-37-6)

Guidance literature:

With tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide; In dichloromethane; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1021/ja308742x DOI:10.1021/ja308742x

Reference yield: 84.0%

N-benzoyl-2-hydroxy-3-methylindoline (22397-26-8) → (3-methyl-1H-indol-1-yl)(phenyl)methanone (57826-37-6)

Guidance literature:

With trifluoroacetic acid; In chloroform; for 0.25h;

DOI:10.1023/A:1024477115507

Reference yield: 80.0%

N-[2-(1-methylethenyl)phenyl]benzamide (106012-41-3) → (3-methyl-1H-indol-1-yl)(phenyl)methanone (57826-37-6)

Guidance literature:

With [bis(acetoxy)iodo]benzene; In acetonitrile; at 60 ℃; for 5h; Reagent/catalyst; regioselective reaction; Inert atmosphere;

DOI:10.1021/acs.orglett.8b01615

upstream raw materials:

3-Methylindole

benzoyl chloride

N-benzoyl-2-hydroxy-3-methylindoline

2'-acetylbenzanilide

Downstream raw materials:

exo-1-acetoxy-3-benzoyl-7b-methyl-1,2,2a,7b-tetrahydro-3H-cydclobutindole

endo-1-acetoxy-3-benzoyl-7b-methyl-1,2,2a,7b-tetrahydro-3H-cyclobutindole

1-benzoyl-3-bromomethylindole

methyl exo-3-benzoyl-7b-methyl-1,2,2a,7b-tetrahydro-3H-cyclobutindole-1-carboxylate

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