DH97   Click here for help

GtoPdb Ligand ID: 3366

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 44.89
Molecular weight 334.2
XLogP 4.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC(=O)NCCc1c(Cc2ccccc2)[nH]c2c1cccc2
Isomeric SMILES CCCCC(=O)NCCc1c(Cc2ccccc2)[nH]c2c1cccc2
InChI InChI=1S/C22H26N2O/c1-2-3-13-22(25)23-15-14-19-18-11-7-8-12-20(18)24-21(19)16-17-9-5-4-6-10-17/h4-12,24H,2-3,13-16H2,1H3,(H,23,25)
InChI Key HDOIPCLEKCEANF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-(2-benzyl-1H-indol-3-yl)ethyl]pentanamide
Database Links Click here for help
Specialist databases
GPCRdb Ligand DH97
Other databases
ChEMBL Ligand CHEMBL1327247
GtoPdb PubChem SID 178100390
PubChem CID 3467177
Search Google for chemical match using the InChIKey HDOIPCLEKCEANF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HDOIPCLEKCEANF
UniChem Compound Search for chemical match using the InChIKey HDOIPCLEKCEANF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HDOIPCLEKCEANF-UHFFFAOYSA-N

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Tocris
DH 97 (links to external site)
Cat. No. 1218