Flustramine E
Basic information
- CAS
158642-05-8- Standard SMILES
CC(C)=CC[C@@]12CCN(C)[C@@H]1Nc1cc(Br)ccc12- InChIKey
NXURJBZDLHRCEU-HOTGVXAUSA-N- Molecular formula
- C16H21BrN2
- Average molar mass
- 321.25 g/mol
- Monoisotopic mass
- 320.08881
Overview
Flustramine E has been reported in Flustra foliacea with data available.
Names & identifiers
- Preferred name
- Flustramine E
- IUPAC
- (3aS,8bS)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
- English name
- flustramine E
- Molecular formula
- C16H21BrN2
- Molecular weight
- 321.26
Names & synonyms
Flustramine E158642-05-8(3aS,8bS)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole3a,8a-cis-1-Methyl-3a-(3-methyl-2-butenyl)-6-bromo-1,2,3,3a,8,8a-hexahydropyrrolo(2,3-b)indole(3aS,8bS)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo(2,3-b)indoleRefChem:141058Pyrrolo(2,3-b)indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a-(3-methyl-2-butenyl)-, (3aS-cis)(3as,8as)-6-bromo-1-methyl-3a-(3-methylbut-2-en-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indoleCHEMBL460228DTXSID209359616-Bromo-1-methyl-3a-(3-methylbut-2-en-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indolePyrrolo(2,3-b)indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a-(3-methyl-2-butenyl)-, (3aS-cis)-
Show more names
Pyrrolo[2,3-b]indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a-(3-methyl-2-butenyl)-, (3aS-cis)- (9CI)
Database identifiers
- CAS
158642-05-8- PubChem CID
- 190928
- DTXSID
DTXSID20935961- ChEMBL
CHEMBL460228- Nikkaji
- J607.372G
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 15.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 377
Physicochemical properties
- Boiling point
- 381.5 · 381.5±42.0 °C(Predicted)
- Density
- 1.278 · 1.278±0.06 g/cm3(Predicted)
- pka
- 8.45 · 8.45±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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