Basic information
- CAS
50485-03-5- Standard SMILES
CCNC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C(C)=O)C[C@H]2N(C)C1- InChIKey
UKRWCEJTOPSTEC-RDTXWAMCSA-N- Molecular formula
- C20H23N3O2
- Average molar mass
- 337.4 g/mol
- Monoisotopic mass
- 337.17902698
Names & identifiers
- Preferred name
- Ergoline-8-beta-carboxamide, 1-acetyl-9,10-didehydro-N-ethyl-6-methyl-
- IUPAC
- (6aR,9R)-4-acetyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
- English name
- 1-Acetyl-9,10-didehydro-N-ethyl-6-methylergoline-8β-carboxamide
- Molecular formula
- C20H23N3O2
- Molecular weight
- 337.42
Names & synonyms
50485-03-5Ergoline-8-beta-carboxamide, 1-acetyl-9,10-didehydro-N-ethyl-6-methyl-DTXSID90198506RefChem:1084197DTXCID801209971-Acetyllysergic acid ethylamide(6aR,9R)-4-acetyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamideALA-10BRN 0051958d-1-Acetyl lysergic acid monoethylamideAla101-acetyl-9,10-didehydro-n-ethyl-6-methylergoline-8beta-carboxamide
Show more names
1-Acetyl-9,10-didehydro-N-ethyl-6-methylergoline-8β-carboxamide1-acetyl-6-methyl-9,10-didehydro-ergoline-8β-carboxylic acid ethylamideErgoline-8-carboxamide, 1-acetyl-9,10-didehydro-N-ethyl-6-methyl-, (8β)-
1-Acetyl-9,10-didehydro-N-ethyl-6-methylergoline-8-beta-carboxamideSCHEMBL29425351UKRWCEJTOPSTEC-RDTXWAMCSA-NDB-2502591-Acetyl-N-ethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 54.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 602
Physicochemical properties
- Melting point
- 220 · 220-223 °C
- Boiling point
- 473.72 °C · 473.72°C (rough estimate)
- Density
- 1.1676 · 1.1676 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- pka
- 15.4 · 15.40±0.20(Predicted)
Related reactions
1 records
Compound notes
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