1-(4-(2-(Azepan-1-yl)ethoxy)benzyl)-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole

Base Information

• Chemical Name: 1-(4-(2-(Azepan-1-yl)ethoxy)benzyl)-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole
• CAS No.: 198480-21-6
• Molecular Formula: C44H46N2O3
• Molecular Weight: 650.861
• European Community (EC) Number: 805-731-6,919-419-3
• DSSTox Substance ID: DTXSID00432463
• Wikidata: Q82246525
• Mol file: 198480-21-6.mol

Synonyms:198480-21-6;1-(4-(2-(Azepan-1-yl)ethoxy)benzyl)-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole;1-[4-(2-AZEPAN-1-YL-ETHOXY)-BENZYL]-5-BENZYLOXY-2-(4-BENZYLOXY-PHENYL)-3-METHYL-1H-INDOLE;1-[[4-[2-(Hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1H-indole;1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole;1-[4-(2-(Azepan-1-yl)ethoxy)benzyl]-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole;Bazedoxifene Impurity 7;SCHEMBL637818;DTXSID00432463;NXAHBBRIVLXMQA-UHFFFAOYSA-N;C44H46N2O3;AMY12142;BCP14168;YHA48021;MFCD09833278;AKOS000282515;5-Benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1-[4-(2-azepan-1-yl-ethoxy)-benzyl]-1H-indole;1H-Indole, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-;AC-27662;DS-12416;CS-0020959;F13216;1-[4-(2-azepan-1-yl-ethoxy)benzyl]-2-(4-benzyloxyphenyl)-5-benzyloxy-3-methyl-1H-indole;1-[4-(2-(Azepan-1-yl)ethoxy)benzyl]-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole-d4;5-Benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1-[4-(2-azepan-1 -yl-ethoxy)-benzyl]-1H-indole

Chemical Property of 1-(4-(2-(Azepan-1-yl)ethoxy)benzyl)-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole

Chemical Property:

• Boiling Point: 810.3±65.0 °C(Predicted)
• PKA: 8.85±0.20(Predicted)
• PSA: 35.86000
• Density: 1.12±0.1 g/cm3(Predicted)
• LogP: 10.01570
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 9.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 650.35084333
• Heavy Atom Count: 49
• Complexity: 911

Purity/Quality:

99.9% ^*data from raw suppliers

1-(4-(2-(Azepan-1-yl)ethoxy)benzyl)-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=C3)CC4=CC=C(C=C4)OCCN5CCCCCC5)C6=CC=C(C=C6)OCC7=CC=CC=C7

Technology Process of 1-(4-(2-(Azepan-1-yl)ethoxy)benzyl)-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole

There total 34 articles about 1-(4-(2-(Azepan-1-yl)ethoxy)benzyl)-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-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: 95.0%

hexamethylene imine (111-49-9) + 2-(4-{[5-(benzyloxy)-2-[4-(benzyloxy)phenyl]-3-methyl-1H-indol-1-yl]methyl}phenoxy)ethyl 4-methylbenzene-1-sulfonate (1343413-11-5) → 5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1-[4-(2-azepan-1-yl-ethoxy)-benzyl]-1H-indole (198480-21-6)

Guidance literature:

In toluene; at 70 - 75 ℃; for 12h;

Reference yield: 93.7%

1-{2-[4-(chloromethyl)phenoxy]ethyl}hexahydro-1H-azepine hydrochloride (223251-25-0) + 5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1H-indole (198479-63-9) → 5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1-[4-(2-azepan-1-yl-ethoxy)-benzyl]-1H-indole (198480-21-6)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 20 ℃; for 10h; Time; Reagent/catalyst;

Reference yield: 92.0%

hexamethylene imine (111-49-9) + 5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-1-(4-(2-chloroethoxy)benzyl)-3-methyl-1H-indole → 5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1-[4-(2-azepan-1-yl-ethoxy)-benzyl]-1H-indole (198480-21-6)

Guidance literature:

In acetonitrile; at 80 ℃; Inert atmosphere; Glovebox; Schlenk technique;

DOI:10.1039/c9cc04529e

upstream raw materials:

hexamethylene imine

5-benzyloxy-2-(4-benzyloxy-phenyl)-1-[4-(2-bromo-ethoxy)-benzyl]-3-methyl-1H-indole

(4-hydroxyphenyl)methanol

1-<4-(benzyloxy)phenyl>-2-bromo-1-propanone

Downstream raw materials:

bazedoxifene acetate

1-[4-(2-azepan-1-yl-ethoxy)benzyl]-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol mesylate

1-[4-(2-azepan-1-yl-ethoxy)benzyl]-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol propionate

5-benzyloxy-2-(4-benzyloxyphenyl)-3-methyl-1-[4-(2-azepan-1-ylethoxy)benzyl]-1H-indole hydrochloride