| CAS Number | 881924-59-0 |
| Catalog Number | AG018SIW(AGN-PC-0VJT69) |
| Chemical Name | Ethyl 3-bromo-5-chloro-1-(phenylsulfonyl)-1H-indole-2-carboxylate |
| IUPAC Name | ethyl 1-(benzenesulfonyl)-3-bromo-5-chloroindole-2-carboxylate |
| InChI | InChI=1S/C17H13BrClNO4S/c1-2-24-17(21)16-15(18)13-10-11(19)8-9-14(13)20(16)25(22,23)12-6-4-3-5-7-12/h3-10H,2H2,1H3 |
| InChI Key | OZUBJCFNUDKFSR-UHFFFAOYSA-N |
| MDL Number | MFCD14584970 |
| Molecular Formula | C17H13BrClNO4S |
| Molecular Weight | 442.7114 |
| SMILES | CCOC(C1N(S(C2=CC=CC=C2)(=O)=O)C2=C(C=C(C=C2)Cl)C=1Br)=O |
| Synonyms | 881924-59-0,
ethyl 3-bromo-5-chloro-1-(phenylsulfonyl)-1H-indole-2-carboxylate,
ethyl 1-(benzenesulfonyl)-3-bromo-5-chloroindole-2-carboxylate,
IND013,
SCHEMBL2540534,
DTXSID60670546,
ZINC36709986,
AKOS015957598,
MCULE-5759265840,
L-3041,
F9995-0341,
Ethyl 1-(benzenesulfonyl)-3-bromo-5-chloro-1H-indole-2-carboxylate,
ethyl N-benzenesulfonyl-3-bromo-5-chloro-1H-indole-2-carboxylate,
1H-Indole-2-carboxylic acid, 3-bromo-5-chloro-1-(phenylsulfonyl)-, ethyl ester,
|
| Complexity | 590 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 440.944g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 442.708g/mol |
| Monoisotopic Mass | 440.944g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 73.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number