Isoquinoline, 2-benzoyl-1,2-dihydro-1-(1H-indol-3-yl)-

Base Information

• Chemical Name: Isoquinoline, 2-benzoyl-1,2-dihydro-1-(1H-indol-3-yl)-
• CAS No.: 66799-43-7
• Molecular Formula: C24H18N2O
• Molecular Weight: 350.42
• DSSTox Substance ID: DTXSID60395424
• Mol file: 66799-43-7.mol

Synonyms:Isoquinoline, 2-benzoyl-1,2-dihydro-1-(1H-indol-3-yl)-;66799-43-7;[1-(1H-indol-3-yl)-1H-isoquinolin-2-yl]-phenylmethanone;Oprea1_182213;DTXSID60395424;STK531101;AKOS005463967;N-benzoyl-1-(3-indolyl)-1,2-dihydroisoquinoline;[1-(1H-indol-3-yl)isoquinolin-2(1H)-yl](phenyl)methanone

Chemical Property of Isoquinoline, 2-benzoyl-1,2-dihydro-1-(1H-indol-3-yl)-

Chemical Property:

• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 350.141913202
• Heavy Atom Count: 27
• Complexity: 567

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)N2C=CC3=CC=CC=C3C2C4=CNC5=CC=CC=C54

Technology Process of Isoquinoline, 2-benzoyl-1,2-dihydro-1-(1H-indol-3-yl)-

There total 4 articles about Isoquinoline, 2-benzoyl-1,2-dihydro-1-(1H-indol-3-yl)- 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: 57.0%

isoquinoline (119-65-3) + indole (120-72-9) + benzoyl chloride (98-88-4) → [1-(1H-indol-3-yl)isoquinolin-2(1H)-yl](phenyl)methanone (66799-43-7)

Guidance literature:

isoquinoline; benzoyl chloride; In N,N-dimethyl-formamide; at 25 ℃; for 0.0833333h; Inert atmosphere;

indole; With sodium hydride; In N,N-dimethyl-formamide; at 25 ℃; for 0.5h; Inert atmosphere;

DOI:10.1021/acscombsci.5b00001

Reference yield: 51.0%

isoquinolinium perchlorate (57147-10-1) + 1-indol-3-yl-2-(toluene-4-sulfonyl)-1,2-dihydro-isoquinoline (63607-20-5) → [1-(1H-indol-3-yl)isoquinolin-2(1H)-yl](phenyl)methanone (66799-43-7) + 1-(Toluene-4-sulfonyl)-quinolinium; perchlorate

Guidance literature:

In acetonitrile; Ambient temperature;

Reference yield:

N-benzoylisoquinolinium chloride (61206-56-2) + 2-(indol-3-yl)-1-methyl-1,2-dihydroquinoline (90731-53-6) → N-methylquinoline hydrochloride (2525-21-5) + [1-(1H-indol-3-yl)isoquinolin-2(1H)-yl](phenyl)methanone (66799-43-7)

Guidance literature:

for 1h;

DOI:10.1007/BF00506395

upstream raw materials:

N-benzoylisoquinolinium chloride

2-(indol-3-yl)-1-methyl-1,2-dihydroquinoline

isoquinolinium perchlorate

1-indol-3-yl-2-(toluene-4-sulfonyl)-1,2-dihydro-isoquinoline

Downstream raw materials:

3-acetylindole

9-(1H-indol-3-yl)acridine

(indol-3-yl)triphenylmethane

2,2,6,6-Tetramethyl-1-piperidinyloxy free radical