Ethyl 4-Chloro-2-indolecarboxylate - CAS 53590-46-8
Catalog: |
BB028275 |
Product Name: |
Ethyl 4-Chloro-2-indolecarboxylate |
CAS: |
53590-46-8 |
Synonyms: |
4-chloro-1H-indole-2-carboxylic acid ethyl ester; ethyl 4-chloro-1H-indole-2-carboxylate |
IUPAC Name: | ethyl 4-chloro-1H-indole-2-carboxylate |
Description: | Ethyl 4-Chloro-2-indolecarboxylate (CAS# 53590-46-8) is a useful research chemical as it was useful in the discovery of 3-substituted 1H-indole-2-carboxylic acid derivatives as a class of CysLT1 selective antagonists. |
Molecular Weight: | 223.66 |
Molecular Formula: | C11H10ClNO2 |
Canonical SMILES: | CCOC(=O)C1=CC2=C(N1)C=CC=C2Cl |
InChI: | InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-6-7-8(12)4-3-5-9(7)13-10/h3-6,13H,2H2,1H3 |
InChI Key: | XWNVSPGTJSGNPU-UHFFFAOYSA-N |
MDL: | MFCD09264531 |
LogP: | 2.99800 |
Publication Number | Title | Priority Date |
EP-2948454-A1 | Triazine compounds and a process for preparation thereof | 20130124 |
EP-2948454-B1 | Triazine compounds and a process for preparation thereof | 20130124 |
US-2015353566-A1 | Triazine compounds and a process for preparation thereof | 20130124 |
US-9447105-B2 | Triazine compounds and a process for preparation thereof | 20130124 |
WO-2014115171-A1 | Triazine compounds and a process for preparation thereof | 20130124 |
Complexity: | 247 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 223.0400063 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 223.0400063 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 42.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.8 |
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