| CAS Number | 75816-14-7 |
| Catalog Number | AG01B93M(AGN-PC-0U8FUV) |
| Chemical Name | 1,3-Diethyl 2-[(5-bromo-1h-indol-3-yl)methyl]-2-acetamidopropanedioate |
| IUPAC Name | diethyl 2-acetamido-2-[(5-bromo-1H-indol-3-yl)methyl]propanedioate |
| InChI | InChI=1S/C18H21BrN2O5/c1-4-25-16(23)18(21-11(3)22,17(24)26-5-2)9-12-10-20-15-7-6-13(19)8-14(12)15/h6-8,10,20H,4-5,9H2,1-3H3,(H,21,22) |
| InChI Key | YJUUQEKJLOKAEX-UHFFFAOYSA-N |
| MDL Number | MFCD28383776 |
| Molecular Formula | C18H21BrN2O5 |
| Molecular Weight | 425.2737 |
| SMILES | CCOC(C(C(OCC)=O)(NC(C)=O)CC1C2=C(C=CC(=C2)Br)NC=1)=O |
| Synonyms | 1,3-diethyl 2-[(5-bromo-1H-indol-3-yl)methyl]-2-acetamidopropanedioate,
75816-14-7,
ZINC238857231,
|
| Complexity | 524 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 424.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 425.279g/mol |
| Monoisotopic Mass | 424.063g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 97.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number