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

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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 JFSDPJJQBBHJTO-UHFFFAOYSA-N
Smiles Cc1ccc(CC2=NN(CC(=O)NNC(=S)Nc3ccccc3)C(=O)N2CCc4c[nH]c5ccccc45)cc1
InChI
InChI=1S/C29H29N7O2S/c1-20-11-13-21(14-12-20)17-26-34-36(19-27(37)32-33-28(39)31-23-7-3-2-4-8-23)29(38)35(26)16-15-22-18-30-25-10-6-5-9-24(22)25/h2-14,18,30H,15-17,19H2,1H3,(H,32,37)(H2,31,33,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H29N7O2S
Molecular Weight 539.65
AlogP 5.3
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 136.94
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2235234
PubChem 76315180
CONTENTS