BW723C86   Click here for help

GtoPdb Ligand ID: 161

Synonyms: BW-72386
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 5
Topological polar surface area 79.28
Molecular weight 286.11
XLogP 2.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC(Cc1c[nH]c2c1cc(OCc1cccs1)cc2)N
Isomeric SMILES CC(Cc1c[nH]c2c1cc(OCc1cccs1)cc2)N
InChI InChI=1S/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3
InChI Key ALFGDCNSEBJYSP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine
Synonyms Click here for help
BW-72386
Database Links Click here for help
ChEMBL Ligand CHEMBL1255834
GtoPdb PubChem SID 135650041
PubChem CID 4284720
Search Google for chemical match using the InChIKey ALFGDCNSEBJYSP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ALFGDCNSEBJYSP
Search UniChem for chemical match using the InChIKey ALFGDCNSEBJYSP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ALFGDCNSEBJYSP
Wikipedia BW-723C86