6-hydroxymelatonin   

GtoPdb Ligand ID: 1347

Synonyms: 6-OH-melatonin | 6-OH-MLT
Compound class: Synthetic organic
Comment: One of the metabolites of the approved drug melatonin.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 74.35
Molecular weight 248.12
XLogP 0.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(CCNC(=O)C)c[nH]c2cc1O
Isomeric SMILES COc1cc2c(CCNC(=O)C)c[nH]c2cc1O
InChI InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)
InChI Key OMYMRCXOJJZYKE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide
Synonyms
6-OH-melatonin | 6-OH-MLT
Database Links
CAS Registry No. 2208-41-5
ChEBI CHEBI:2198
ChEMBL Ligand CHEMBL127421
GtoPdb PubChem SID 135649850
PubChem CID 1864
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