3-Benzyl-1H-indole

Base Information

• Chemical Name: 3-Benzyl-1H-indole
• CAS No.: 16886-10-5
• Molecular Formula: C15H13 N
• Molecular Weight: 207.275
• Hs Code.: 2933990090
• NSC Number: 63803,26860
• DSSTox Substance ID: DTXSID50937559
• Nikkaji Number: J82.563H
• Wikidata: Q82913776
• ChEMBL ID: CHEMBL1457426
• Mol file: 16886-10-5.mol

Synonyms:3-Benzyl-1H-indole;16886-10-5;3-benzylindole;3-(Phenylmethyl)-1H-indole;NSC26860;Cambridge id 5102109;MLS001211218;SCHEMBL553605;CHEMBL1457426;DTXSID50937559;HMS2848J08;NSC63803;NSC-26860;NSC-63803;STK255530;AKOS000640044;CCG-104488;SMR000516515;FT-0658444;SR-01000404053;SR-01000404053-1

Chemical Property of 3-Benzyl-1H-indole

Chemical Property:

• Vapor Pressure: 1.05E-05mmHg at 25°C
• Boiling Point: 382.2°Cat760mmHg
• Flash Point: 168.9°C
• PSA: 15.79000
• Density: 1.143g/cm³
• LogP: 3.75870
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 207.104799419
• Heavy Atom Count: 16
• Complexity: 220

Purity/Quality:

97% ^*data from raw suppliers

3-BENZYLINDOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC2=CNC3=CC=CC=C32

Technology Process of 3-Benzyl-1H-indole

There total 102 articles about 3-Benzyl-1H-indole 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: 100.0%

3-phenyl-propionaldehyde (104-53-0) + phenylhydrazine (100-63-0) → 3-benzyl-1H-indole (16886-10-5)

Guidance literature:

With sulfuric acid; In tetrahydrofuran; for 3h; Heating;

DOI:10.1002/adsc.200606047

Reference yield: 99.0%

indole (120-72-9) + benzyl alcohol (100-51-6,185532-71-2) → 3-benzyl-1H-indole (16886-10-5)

Guidance literature:

With potassium hydroxide; In neat (no solvent); at 150 ℃; for 3h; Solvent; Reagent/catalyst; regioselective reaction;

DOI:10.1016/j.tetlet.2013.04.062

Reference yield: 91.0%

(1H-indol-3-yl)(phenyl)methanol (51626-58-5) → 3-benzyl-1H-indole (16886-10-5)

Guidance literature:

With diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; toluene-4-sulfonic acid; In chloroform; at 25 ℃; for 0.25h; Reagent/catalyst; Solvent; Catalytic behavior;

DOI:10.1016/j.tetlet.2014.05.064

upstream raw materials:

indole

benzyl potassium

toluene

3-benzyl-2-oxindole

Downstream raw materials:

3-benzyl-1-dimethylaminomethyl-indole

bis-(3-benzyl-indol-1-yl)-methane

2-benzylindole

1-[5-(3-Benzyl-1H-indol-2-yl)-2-phenyl-pyrazolidin-1-yl]-ethanone