901783

Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate

• Synonym(s): Aryl halide chemistry informer library compound X18
• Empirical Formula (Hill Notation): C₃₅H₃₇ClN₂O₃S
• CAS Number: 136694-18-3
• Molecular Weight: 601.20
• MDL number: MFCD26743499
• UNSPSC Code: 12352101
• NACRES: NA.22

Properties

• form: powder
• mp: 170-172 °C
• functional group: chloro; ester; thioether
• SMILES string: S(C(C)(C)C)c1c2c([n](c1CC(C)(C)C(=O)OC)Cc5ccc(cc5)Cl)ccc(c2)OCc3nc4c(cc3)cccc4
• InChI: 1S/C35H37ClN2O3S/c1-34(2,3)42-32-28-19-27(41-22-26-16-13-24-9-7-8-10-29(24)37-26)17-18-30(28)38(21-23-11-14-25(36)15-12-23)31(32)20-35(4,5)33(39)40-6/h7-19H,20-22H2,1-6H3
• InChI key: VFRXMMIRFNYCEH-UHFFFAOYSA-N

Description

Application

This product is Informer compound X18 of the Aryl halide chemistry informer library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S.. Inc., Kennilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyse a reaction′s successes and shortcomings among different methods and various research teams. It may also be used to facilitate deeper method development for performance or utility.

Caution

Not fully tested.

Other Notes

Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods, Chem. Sci., 2016, 7, 2604-2613

Synthesis of Complex Druglike Molecules by the Use of Highly Functionalized Bench-Stable Organozinc Reagents

Safety Information

• Storage Class Code: 11 - Combustible Solids
• WGK: WGK 3
• Flash Point(F): Not applicable
• Flash Point(C): Not applicable