cyanopindolol   Click here for help

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.
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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 6
Topological polar surface area 81.07
Molecular weight 287.16
XLogP 2.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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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 Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile
Database Links Click here for help
BindingDB Ligand 81499
CAS Registry No. 69906-85-0 (source: Scifinder)
ChEMBL Ligand CHEMBL378501
GtoPdb PubChem SID 135650144
PubChem CID 155346
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Wikipedia Cyanopindolol