N-Desmethyl lergotrile
2-[(6aR,9S)-5-chloro-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile
Also Known As: N-Desmethyl lergotrile|Desmethyl lergotrile|KST-1A6981|(2-Chloroergolin-8-yl)acetonitrile|PDSP1_001603|PDSP2_001587|(8beta)-2-Chloroergoline-8-acetonitrile|[(8|A,10xi)-2-chloroergolin-8-yl]acetonitrile|(8 beta)-2-chloroergoline-8-acetonitrile|[(10xi)-2-Chloroergolin-8beta-yl]acetonitrile|2-[(6aR,9S)-5-chloro-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile|2-((6aR,9S)-5-chloro-4,6,6a,7,8,9,10,10a-octahydroindolo(4,3-fg)quinolin-9-yl)acetonitrile
| Molecular Formula | C16H16ClN3 |
|---|---|
| Molecular Weight | 285.10327 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 51.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 285.10327 |
| Monoisotopic Mass | 285.10327 |
| Heavy Atoms | 20 |
| Complexity | 431.0 |
Chemical Identifiers
| CAS Number | 6357-80-8 |
|---|---|
| SMILES | C1[C@H](CN[C@H]2C1C3=C4C(=C(NC4=CC=C3)Cl)C2)CC#N |
| InChIKey | QSRIXAFISHOVGA-FVNFBUEFSA-N |
Product Overview
N-Desmethyl lergotrile (CAS 6357-80-8), with molecular formula C16H16ClN3 and molecular weight 285.10327 g/mol. IUPAC: 2-[(6aR,9S)-5-chloro-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile.