2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-METHYLBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}-N'-(4-METHOXYPHENYLMETHYLIDEN)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 JOGVQTPSRVWHQK-KCSSXMTESA-N
Smiles COc1ccc(\C=N\NC(=O)CN2N=C(Cc3ccc(C)cc3)N(CCc4c[nH]c5ccccc45)C2=O)cc1
InChI
InChI=1S/C30H30N6O3/c1-21-7-9-22(10-8-21)17-28-34-36(20-29(37)33-32-18-23-11-13-25(39-2)14-12-23)30(38)35(28)16-15-24-19-31-27-6-4-3-5-26(24)27/h3-14,18-19,31H,15-17,20H2,1-2H3,(H,33,37)/b32-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H30N6O3
Molecular Weight 522.6
AlogP 4.69
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 102.38
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2235622
PubChem 76326113
CONTENTS