Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate
ALDRICH/901783
Synonym: Aryl halide chemistry informer library compound X18
CAS Number: 136694-18-3
Empirical Formula (Hill Notation): C35H37ClN2O3S
Molecular Weight: 601.20
MDL Number: MFCD26743499
Linear Formula: C35H37ClN2O3S
Product Type: Chemical
This picture is provided solely for illustration purposes. Optical properties of the actual product may deviate. Relevant product information is printed on labeled products and other accompanying or available information material. This image depicts SKU: 901783-100MG.
| form | powder |
| functional group | chloro |
| ester | |
| thioether | |
| InChI | 1S/C35H37ClN2O3S/c1-34(2, |
| InChI key | VFRXMMIRFNYCEH-UHFFFAOYSA |
| mp | 170-172 °C |
| SMILES string | S(C(C)(C)C)c1c2c([n](c1CC |
| 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. |
| Disclaimer: | 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 |
| WGK Germany | WGK 3 |
| Flash Point(F) | Not applicable |
| Flash Point(C) | Not applicable |
| mp | 170-172 °C |
| UNSPSC | 12352101 |