5-hydroxyindole acetaldehyde   Click here for help

GtoPdb Ligand ID: 6634

Synonyms: 5-hydroxyindole-3-acetaldehyde | 5-hydroxyindolylacetaldehyde
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 53.09
Molecular weight 175.06
XLogP 1.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=CCc1c[nH]c2c1cc(O)cc2
Isomeric SMILES O=CCc1c[nH]c2c1cc(O)cc2
InChI InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2
InChI Key OBFAPCIUSYHFIE-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
2-(5-hydroxy-1H-indol-3-yl)acetaldehyde
Synonyms Click here for help
5-hydroxyindole-3-acetaldehyde | 5-hydroxyindolylacetaldehyde
Database Links Click here for help
CAS Registry No. 1892-21-3 (source: Scifinder)
GtoPdb PubChem SID 178103247
PubChem CID 74688
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