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

GtoPdb Ligand ID: 7782

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel