Basic information
- CAS
54808-91-2- Standard SMILES
CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1- InChIKey
UNBRKDKAWYKMIV-UHFFFAOYSA-N- Molecular formula
- C20H25N3O2
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.19467705
Overview
N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is an ergoline alkaloid.
Names & identifiers
- Preferred name
- Isomethergine
- IUPAC
- N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Names & synonyms
IsomethergineDTXSID1085920354808-91-2RefChem:349627DTXCID30204635MLS000756415N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamideMethergenME 277Methergin (Salt/Mix)Lysergamide, N-[(S)-1-(hydroxymethyl)propyl]-Methergine (Salt/Mix)
Show more names
CHEMBL1597692SCHEMBL16092804BDBM86237CHEBI:91798UNBRKDKAWYKMIV-UHFFFAOYSA-NHMS2231B08HMS3369A11CAS_8226
Database identifiers
- CAS
54808-91-2- PubChem CID
- 4140
- DTXSID
DTXSID10859203- ChEMBL
CHEMBL1597692- ChEBI
CHEBI:91798- Nikkaji
- J239.163E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 549
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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