5-HEAT   Click here for help

GtoPdb Ligand ID: 1345

Synonyms: 5-hydroxyethoxy-N-acetyltryptamine
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 74.35
Molecular weight 262.13
XLogP 0.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCOc1ccc2c(c1)c(CCNC(=O)C)c[nH]2
Isomeric SMILES OCCOc1ccc2c(c1)c(CCNC(=O)C)c[nH]2
InChI InChI=1S/C14H18N2O3/c1-10(18)15-5-4-11-9-16-14-3-2-12(8-13(11)14)19-7-6-17/h2-3,8-9,16-17H,4-7H2,1H3,(H,15,18)
InChI Key CZPLTTWZQPLXMQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[5-(2-hydroxyethoxy)-1H-indol-3-yl]ethyl]acetamide
Synonyms Click here for help
5-hydroxyethoxy-N-acetyltryptamine
Database Links Click here for help
BindingDB Ligand 50066965
CAS Registry No. 214416-49-6 (source: Scifinder)
ChEMBL Ligand CHEMBL126809
GtoPdb PubChem SID 135649834
PubChem CID 10849065
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