136694-18-3

Basic information

• Product Name: 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-α,α-diMethyl-5-(2-quinolinylMethoxy)-, Methyl ester
• Synonyms: 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-α,α-diMethyl-5-(2-quinolinylMethoxy)-, Methyl ester;methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate
• CAS NO: 136694-18-3
• Molecular Formula: C₃₅H₃₇ClN₂O₃S
• Molecular Weight: 601.19788
• Mol File: 136694-18-3.mol

Chemical Properties

• Boiling Point: 723.8±60.0 °C(Predicted)
• Appearance: /
• Density: 1.18±0.1 g/cm3(Predicted)
• PKA: 3.81±0.48(Predicted)
• CAS DataBase Reference: 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-α,α-diMethyl-5-(2-quinolinylMethoxy)-, Methyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-α,α-diMethyl-5-(2-quinolinylMethoxy)-, Methyl ester(136694-18-3)
• EPA Substance Registry System: 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-α,α-diMethyl-5-(2-quinolinylMethoxy)-, Methyl ester(136694-18-3)

Safety Data

• Hazardous Substances Data: 136694-18-3(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-α,α-diMethyl-5-(2-quinolinylMethoxy)-, Methyl ester is used as an informer compound (X18) in the Aryl halide chemistry informer library for method development and performance analysis. It serves as a representative molecule for chemists to compare and analyze the successes and shortcomings of new reactions among different methods and research teams.
Used in Chemical Research and Development:
In the field of chemical research and development, this compound is used to facilitate deeper method development for performance or utility. By screening new reactions against the informer library, researchers can gain insights into the efficiency and effectiveness of various synthetic methods, ultimately leading to the optimization of chemical processes and the development of more efficient and reliable synthetic routes.

Upstream product

• 5632-15-5 quinolin-2-ylmethylbromide 
• 136694-17-2 methyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropionate 
• 3747-74-8 2-(chloromethyl)quinoline monohydrochloride 
• 584-08-7 potassium carbonate 
• 133166-04-8 1-(4-chlorophenylmethyl)-1-(4-(quinolin-2-ylmethoxy)phenyl)hydrazine 

Downstream Products

• 133166-00-4 methyl 3-[N-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate 
• 155813-00-6 (+/-) methyl 3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-[1-(quinolin-2-yl)ethoxy]indol-2-yl]-2,2-dimethylpropanoate 
• 136668-42-3 quiflapon 

Relevant articles and documents

Substituted indoles as potent and orally active 5-lipoxygenase activating protein (FLAP) inhibitors

This paper reports on the SAR investigation of inhibitors of 5- lipoxygenase activating protein (FLAP) based on MK-0591. Emphasis was made on modifications to the nature of the link between the indole and the quinoline moieties, to the substitution pattern around the two heterocycles and to possible replacements of the quinoline moiety. Lead optimization culminated in (3-[1-(4-chlorobenzyl)-3-(t-butylthio)-5-(pyridin-2-ylmethoxy)-indol-2- yl]-2,2-dimethylpropanoic acid (18k), as a potent inhibitor of leukotriene biosynthesis that is well absorbed and active in functional models.

Indole derivatives which inhibit leukotriene biosynthesis

Substituted indolyl compounds of the formula STR1 are potent inhibitors of the lipoxygenase enzymes and are useful as agents for the treatment of allergies and inflammatory disease states.

(Quinolin-2-ylmethoxy)indole/cyclodextrin complex

A complex of cyclodextrin and 3-[N-(p-chlorobenzyl)-3-(t-buthylthio)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid, sodium salt is more soluble in water than the sodium salt alone. The complex is useful as an anti-asthmatic, anti-allergic

Amorphous (quinolin-2-ylmethoxy)indole compounds which have useful pharmaceutical utility

A form of 3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid sodium salt, obtained by freeze or spray drying, is more soluble in water than the crystalline form thereof. The compound is useful as an anti-a

(Quinolin-2-ylmethoxy)indoles as inhibitors of the biosynthesis of leukotrienes

Compounds having the formula I: STR1 are inhibitors of leukotriene biosynthesis. These compounds are useful as anti-asthmatic, anti-allergic, anti-inflammatory, and cytoprotective agents. They are also useful in treating diarrhea, hypertension, angina, platelet aggregation, cerebral spasm, premature labor, spontaneous abortion, dysmenorrhea, and migraine.

(Quinolin-2-ylmethoxy)indoles as inhibitors of the biosynthesis of leukotrienes

Compounds having the formula I: STR1 are inhibitors of leukotriene biosynthesis. These compounds are useful as anti-asthmatic, anti-allergic, anti-inflammatory, and cytoprotective agents. They are also useful in treating diarrhea, hypertension, angina, platelet aggregation, cerebral spasm, premature labor, spontaneous abortion, dysmenorrhea, and migraine.