Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethylidene-1,2,3,4,6,7,12,12b-octahydro-alpha-(hydroxymethyl)-, methyl ester, (alphaS,2R,3Z,12bS)-
Basic information
- CAS
80287-16-7- Standard SMILES
C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@@H](CO)C(=O)OC- InChIKey
RGXKJLTVROJBKZ-NWERNARMSA-N- Molecular formula
- C21H26N2O3
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.1943427
Names & identifiers
- Preferred name
- Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethylidene-1,2,3,4,6,7,12,12b-octahydro-alpha-(hydroxymethyl)-, methyl ester, (alphaS,2R,3Z,12bS)-
- IUPAC
- methyl (2S)-2-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
Names & synonyms
80287-16-7Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethylidene-1,2,3,4,6,7,12,12b-octahydro-alpha-(hydroxymethyl)-, methyl ester, (alphaS,2R,3Z,12bS)-CHEMBL453018
Database identifiers
- CAS
80287-16-7- PubChem CID
- 6440652
- ChEMBL
CHEMBL453018- Nikkaji
- J376.358G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 65.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 563
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Compound notes
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