EMDT   

GtoPdb Ligand ID: 12

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 28.26
Molecular weight 246.17
XLogP 2.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCc1[nH]c2c(c1CCN(C)C)cc(cc2)OC
Isomeric SMILES CCc1[nH]c2c(c1CCN(C)C)cc(cc2)OC
InChI InChI=1S/C15H22N2O/c1-5-14-12(8-9-17(2)3)13-10-11(18-4)6-7-15(13)16-14/h6-7,10,16H,5,8-9H2,1-4H3
InChI Key ZEYRDXUWJDGTLD-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(2-ethyl-5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
Database Links
BindingDB Ligand 34142
CAS Registry No. 263744-72-5 (source: Scifinder)
ChEMBL Ligand CHEMBL267615
GtoPdb PubChem SID 135650228
PubChem CID 6918513
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Search UniChem for chemical match using the InChIKey ZEYRDXUWJDGTLD-UHFFFAOYSA-N
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