Basic information
- CAS
66408-14-8- Standard SMILES
C=C[C@@]1(C)C[C@@H](C=C(C)C)N[C@H]1C(=O)c1c[nH]c2ccccc12- InChIKey
ZSWYXBSEVUNDFU-UAOJZALGSA-N- Molecular formula
- C20H24N2O
- Average molar mass
- 308.4 g/mol
- Monoisotopic mass
- 308.18886339
Overview
Borrecapine is a member of indoles.
Names & identifiers
- Preferred name
- Borrecapine
- IUPAC
- [(2R,3R,5S)-3-ethenyl-3-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-(1H-indol-3-yl)methanone
- English name
- Borrecapine
- Molecular formula
- C20H24N2O
- Molecular weight
- 308.42
Names & synonyms
Borrecapine66408-14-8C09051AC1L9C2KCTK2F6410[(2R,3R,5S)-3-ethenyl-3-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-(1H-indol-3-yl)methanoneCHEBI:3153DTXSID40331709Q27105957[(2R,3R,5S)-3-Ethenyl-3-methyl-5-(2-methylprop-1-en-1-yl)pyrrolidin-2-yl](1H-indol-3-yl)methanone1H-indol-3-yl-[(2R,3R,5S)-3-methyl-5-(2-methylprop-1-enyl)-3-vinyl-pyrrolidin-2-yl]methanone(-)-Borrecapine
Show more names
Methanone, [3-ethenyl-3-methyl-5-(2-methyl-1-propenyl)-2-pyrrolidinyl]-1H-indol-3-yl-, (2α,3α,5α)-(-)- (9CI)
Database identifiers
- CAS
66408-14-8- PubChem CID
- 441995
- DTXSID
DTXSID40331709- ChEBI
CHEBI:3153- Nikkaji
- J247.650I
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 44.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 508
Physicochemical properties
- Boiling point
- 475.7 · 475.7±45.0 °C(Predicted)
- Density
- 1.16 · 1.160±0.06 g/cm3(Predicted)
- pka
- 15.36 · 15.36±0.30(Predicted)
Chemistry & industry
Applications
OccurrenceBorreira capitata yields this alkaloid. It furnishes colourless rods from EtOH and is laevorotatory with a specific rotation of [α]D -75°(c 0.66, MeOH). The ultraviolet spectrum in EtOH has absorption maxima at 215.245.263 and 304 nm.
Additional notes
DefinitionChEBI: Borrecapine is a member of indoles.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…