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
Specialist databases
Antibiotic DB Antibiotic DB Database logo 594
Other databases
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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