cyanopindolol   

GtoPdb Ligand ID: 132

Compound class: Synthetic organic
Comment: The structure of ligand as specified by the PDB compound link corresponds to CID 46937143, and shows structural differences from the structure shown here and represented by CID 155346.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 81.07
Molecular weight 287.16
XLogP 2.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1[nH]c2c(c1)c(OCC(CNC(C)(C)C)O)ccc2
Isomeric SMILES N#Cc1[nH]c2c(c1)c(OCC(CNC(C)(C)C)O)ccc2
InChI InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-7,12,18-20H,9-10H2,1-3H3
InChI Key QXIUMMLTJVHILT-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile
Database Links
BindingDB Ligand 81499
CAS Registry No. 69906-85-0 (source: Scifinder)
ChEMBL Ligand CHEMBL378501
GtoPdb PubChem SID 135650144
PubChem CID 155346
Search Google for chemical match using the InChIKey QXIUMMLTJVHILT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QXIUMMLTJVHILT
Search UniChem for chemical match using the InChIKey QXIUMMLTJVHILT-UHFFFAOYSA-N
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Wikipedia Cyanopindolol