Alline
Basic information
- CAS
101053-34-3- Standard SMILES
CN1CCC2(O)c3ccccc3NC12- InChIKey
CBQYNPHHHJTCJS-UHFFFAOYSA-N- Molecular formula
- C11H14N2O
- Average molar mass
- 190.24 g/mol
- Monoisotopic mass
- 190.11061307
Overview
Alline is a pyrroloindole.
Names & identifiers
- Preferred name
- Alline
- IUPAC
- 3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-ol
- English name
- Pyrrolo[2,3-b]indol-3a(1H)-ol,2,3,8,8a-tetrahydro-1-Methyl-, (3aR,8aS)-
- Molecular formula
- C11H14N2O
- Molecular weight
- 190.24
Names & synonyms
Alline3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-ol3-methyl-1,2,3a,4-tetrahydropyrrolo(2,3-b)indol-8b-olRefChem:110773101053-34-3Pyrrolo[2,3-b]indol-3a(1H)-ol,2,3,8,8a-tetrahydro-1-Methyl-, (3aR,8aS)-CHEMBL4169161SCHEMBL29355303CHEBI:193984BEA053342,3,8,8a-Tetrahydro-1-methylpyrrolo[2,3-b]indol-3a(1H)-ol, 9CI
Database identifiers
- CAS
101053-34-3- PubChem CID
- 73124019
- ChEMBL
CHEMBL4169161- ChEBI
CHEBI:193984- Nikkaji
- J2.039.378E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 245
Experimental & physicochemical properties
Melting Point91 - 92 °C
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 345.9 · 345.9±42.0 °C(Predicted)
- Density
- 1.254 · 1.254±0.06 g/cm3(Predicted)
- pka
- 13.22 · 13.22±0.20(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesAlline is used as a reactant in the preparation of alkaloids with one or more hexahydropyrrolo[2,3-b]indole subunits.
Additional notes
DefinitionChEBI: Alline is a pyrroloindole.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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