2-(indolin-1yl)-melatonin   Click here for help

GtoPdb Ligand ID: 7782

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 57.36
Molecular weight 363.19
XLogP 3.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)CN1CCc2c1cccc2
Isomeric SMILES COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)CN1CCc2c1cccc2
InChI InChI=1S/C22H25N3O2/c1-15(26)23-11-9-18-19-13-17(27-2)7-8-20(19)24-21(18)14-25-12-10-16-5-3-4-6-22(16)25/h3-8,13,24H,9-12,14H2,1-2H3,(H,23,26)
InChI Key WPMBIMXWTHXWHN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[2-(2,3-dihydroindol-1-ylmethyl)-5-methoxy-1H-indol-3-yl]ethyl]acetamide
Database Links Click here for help
Specialist databases
GPCRdb Ligand 2-(indolin-1yl)-melatonin
Other databases
ChEMBL Ligand CHEMBL514415
GtoPdb PubChem SID 223366115
PubChem CID 25210130
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UniChem Connectivity Search for chemical match using the InChIKey WPMBIMXWTHXWHN-UHFFFAOYSA-N