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
SMILES / InChI / InChIKey
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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
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
BindingDB Ligand 50002173
CAS Registry No. 112192-04-8
ChEBI CHEBI:48558
ChEMBL Ligand CHEMBL431367
GtoPdb PubChem SID 135650930
PubChem CID 219050
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Wikipedia Roxindole