5-(nonyloxy)-tryptamine   Click here for help

GtoPdb Ligand ID: 106

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 51.04
Molecular weight 302.24
XLogP 5.52
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCCCCCCOc1ccc2c(c1)c(CCN)c[nH]2
Isomeric SMILES CCCCCCCCCOc1ccc2c(c1)c(CCN)c[nH]2
InChI InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3
InChI Key YHSMSRREJYOGQJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(5-nonoxy-1H-indol-3-yl)ethanamine
Database Links Click here for help
BindingDB Ligand 50039947
CAS Registry No. 157798-12-4 (source: Scifinder)
ChEBI CHEBI:64149
ChEMBL Ligand CHEMBL97450
GtoPdb PubChem SID 135649844
PubChem CID 1797
Search Google for chemical match using the InChIKey YHSMSRREJYOGQJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YHSMSRREJYOGQJ
Search UniChem for chemical match using the InChIKey YHSMSRREJYOGQJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone YHSMSRREJYOGQJ
Wikipedia 5-(Nonyloxy)tryptamine