2-[2-[(2S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1H-indol-3-yl]ethanol
Basic information
- CAS
482-28-0- Standard SMILES
C=C[C@H]1CN2CCC1C[C@H]2c1[nH]c2ccccc2c1CCO- InChIKey
YAUKSCGKZYUZRH-LWINWCPBSA-N- Molecular formula
- C19H24N2O
- Average molar mass
- 296.4 g/mol
- Monoisotopic mass
- 296.18886339
Names & identifiers
- Preferred name
- 2-[2-[(2S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1H-indol-3-yl]ethanol
- IUPAC
- 2-[2-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1H-indol-3-yl]ethanol
- English name
- cinchonamine
- Molecular formula
- C19H24N2O
- Molecular weight
- 296.41
Names & synonyms
2-[2-[(2S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1H-indol-3-yl]ethanolCinchonaminSCHEMBL178054NS000423502-{2-[(2S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1H-indol-3-yl}ethan-1-olcinchonamine2-[2-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]-1H-indol-3-yl]ethanol2-[(1S,4R)-(5β-Ethenyl-1-azabicyclo[2.2.2]oct-2α-yl)]-1H-indole-3-ethanol2-[(1S,1α,4α)-5β-Ethenyl-1-azabicyclo[2.2.2]oct-2α-yl]-1H-indole-3-ethanol1H-Indole-3-ethanol, 2-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]oct-2-yl]-2-[2-[(4S,5R,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-1H-indol-3-yl]ethanol
Database identifiers
- CAS
482-28-0- PubChem CID
- 20054873
- DTXSID
DTXSID90878432
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 39.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 412
Physicochemical properties
- Melting point
- 186 °; · 186°; mp 194°
- alpha
- 20 · D20 +123° (c = 0.66 in ethanol)
- Boiling point
- 438 °C · 438°C (rough estimate)
- Density
- 1.0689 · 1.0689 (rough estimate)
- refractive index
- 1.56 · 1.5600 (estimate)
- pka
- 80 % · pK in 80% methyl Cellosolve: 8.28(at 25℃)
- FDA UNII
- 7 DB0MUF · CFD7DB0MUF
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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