RS-17053   Click here for help

GtoPdb Ligand ID: 495

Synonyms: RS17053
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 10
Topological polar surface area 46.28
Molecular weight 412.19
XLogP 5.41
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc2c(c1)c(c[nH]2)CC(NCCOc1ccccc1OCC1CC1)(C)C
Isomeric SMILES Clc1ccc2c(c1)c(c[nH]2)CC(NCCOc1ccccc1OCC1CC1)(C)C
InChI InChI=1S/C24H29ClN2O2/c1-24(2,14-18-15-26-21-10-9-19(25)13-20(18)21)27-11-12-28-22-5-3-4-6-23(22)29-16-17-7-8-17/h3-6,9-10,13,15,17,26-27H,7-8,11-12,14,16H2,1-2H3
InChI Key XLZHXAXXJVKTFM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(5-chloro-1H-indol-3-yl)-N-[2-[2-(cyclopropylmethoxy)phenoxy]ethyl]-2-methylpropan-2-amine
Synonyms Click here for help
RS17053
Database Links Click here for help
BindingDB Ligand 50160165
CAS Registry No. 169506-22-3 (source: Scifinder)
ChEMBL Ligand CHEMBL88272
GtoPdb PubChem SID 135650941
PubChem CID 3894573
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