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
ChEMBL Ligand CHEMBL1327247
GtoPdb PubChem SID 178100390
PubChem CID 3467177
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Tocris
DH 97
Cat. No. 1218