roxindole   Click here for help

GtoPdb Ligand ID: 52

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 1
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 39.26
Molecular weight 346.2
XLogP 4.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Oc1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2
Isomeric SMILES Oc1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2
InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2
InChI Key HGEYJZMMUGWEOT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol
International Nonproprietary Names Click here for help
INN number INN
6279 roxindole
Database Links Click here for help
Specialist databases
GPCRdb Ligand roxindole
Other databases
BindingDB Ligand 50002173
CAS Registry No. 112192-04-8
ChEBI CHEBI:48558
ChEMBL Ligand CHEMBL431367
GtoPdb PubChem SID 135650930
PubChem CID 219050
Search Google for chemical match using the InChIKey HGEYJZMMUGWEOT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HGEYJZMMUGWEOT
Search PubMed clinical trials roxindole
Search PubMed titles roxindole
Search PubMed titles/abstracts roxindole
UniChem Compound Search for chemical match using the InChIKey HGEYJZMMUGWEOT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HGEYJZMMUGWEOT-UHFFFAOYSA-N
Wikipedia Roxindole