4-(2-(1H-INDOL-3-YL)ETHYL)-1-((4-BENZYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)METHYL)-3-(4-CHLOROBENZYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE

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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 WXGPTFDZZNOURY-UHFFFAOYSA-N
Smiles Clc1ccc(CC2=NN(CC3=NNC(=O)N3Cc4ccccc4)C(=O)N2CCc5c[nH]c6ccccc56)cc1
InChI
InChI=1S/C29H26ClN7O2/c30-23-12-10-20(11-13-23)16-26-34-37(19-27-32-33-28(38)36(27)18-21-6-2-1-3-7-21)29(39)35(26)15-14-22-17-31-25-9-5-4-8-24(22)25/h1-13,17,31H,14-16,18-19H2,(H,33,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H26ClN7O2
Molecular Weight 540.02
AlogP 4.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 96.4
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2235612
PubChem 76329712
CONTENTS