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

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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 ORLAGRSJCBVVHP-KPGMTVGESA-N
Smiles Clc1ccc(CC2=NN(CC(=O)N\N=C\Cc3ccccc3)C(=O)N2CCc4c[nH]c5ccccc45)cc1
InChI
InChI=1S/C29H27ClN6O2/c30-24-12-10-22(11-13-24)18-27-34-36(20-28(37)33-32-16-14-21-6-2-1-3-7-21)29(38)35(27)17-15-23-19-31-26-9-5-4-8-25(23)26/h1-13,16,19,31H,14-15,17-18,20H2,(H,33,37)/b32-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27ClN6O2
Molecular Weight 527.02
AlogP 4.82
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 93.16
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2235620
PubChem 76322521
CONTENTS