roxindole   Click here for help

GtoPdb Ligand ID: 52

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
ChEMBL Ligand CHEMBL431367
GtoPdb PubChem SID 135650930
PubChem CID 219050
Search Google for chemical match using the InChIKey HGEYJZMMUGWEOT-UHFFFAOYSA-N
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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