Ergoline-8-carboxamide, 9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methyl-, (8beta)-
PubChem CID: 441286
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| Compound Synonyms | Ergoline-8-carboxamide, 9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methyl-, (8beta)-, 50485-10-4, DTXSID10198508, (8beta)-9,10-Didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8-carboxamide, SCHEMBL10712566, DTXCID00120999 |
|---|---|
| Topological Polar Surface Area | 68.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,9R)-N-(1-hydroxypropan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C19H23N3O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WVVSZNPYNCNODU-STQVRIHGSA-N |
| Fcsp3 | 0.4210526315789473 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Ergoline-8-carboxamide, 9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methyl-, (8beta)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.179 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 325.179 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9924543999999997 |
| Inchi | InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11?,13-,17-/m1/s1 |
| Smiles | CC(CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Argyrophylla (Plant) Rel Props:Source_db:cmaup_ingredients