3-(4-CHLOROBENZYL)-2-{4-[2-(1H-INDOL-3-YL)ETHYL]-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}-N'-[3-BENZYL-4-(4-CHLOROPHENYL)-1,3-OXAZOL-2(3H)-YLIDENE]ACETOHYDRAZIDE

/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 BJNWQAAQQORCIR-HCXVLTECSA-N
Smiles Clc1ccc(CC2=NN(CC(=O)N\N=C\3/OC=C(N3Cc4ccccc4)c5ccc(Cl)cc5)C(=O)N2CCc6c[nH]c7ccccc67)cc1
InChI
InChI=1S/C37H31Cl2N7O3/c38-29-14-10-25(11-15-29)20-34-43-46(37(48)44(34)19-18-28-21-40-32-9-5-4-8-31(28)32)23-35(47)41-42-36-45(22-26-6-2-1-3-7-26)33(24-49-36)27-12-16-30(39)17-13-27/h1-17,21,24,40H,18-20,22-23H2,(H,41,47)/b42-36-

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H31Cl2N7O3
Molecular Weight 692.59
AlogP 6.74
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 105.63
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2235613
PubChem 76308045
CONTENTS