2-(2-(4-(2-(1H-INDOL-3-YL)ETHYL)-3-(4-CHLOROBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETYL)-N-BENZYLHYDRAZINECARBOXAMIDE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XAIZTLLMNVBBIN-UHFFFAOYSA-N
Smiles Clc1ccc(CC2=NN(CC(=O)NNC(=O)NCc3ccccc3)C(=O)N2CCc4c[nH]c5ccccc45)cc1
InChI
InChI=1S/C29H28ClN7O3/c30-23-12-10-20(11-13-23)16-26-35-37(19-27(38)33-34-28(39)32-17-21-6-2-1-3-7-21)29(40)36(26)15-14-22-18-31-25-9-5-4-8-24(22)25/h1-13,18,31H,14-17,19H2,(H,33,38)(H2,32,34,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28ClN7O3
Molecular Weight 558.03
AlogP 3.99
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 121.92
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2235233
PubChem 76329679
CONTENTS