1-(3-(5-HYDROXYBENZOFURAN-2-YL)-5-(2-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE

/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 VWPKWMJBLKOELF-UHFFFAOYSA-N
Smiles COc1ccccc1C2CC(=NN2C(=O)Cn3c4ccccc4c5nc6ccccc6nc35)c7oc8ccc(O)cc8c7
InChI
InChI=1S/C34H25N5O4/c1-42-30-13-7-3-8-22(30)28-18-26(31-17-20-16-21(40)14-15-29(20)43-31)37-39(28)32(41)19-38-27-12-6-2-9-23(27)33-34(38)36-25-11-5-4-10-24(25)35-33/h2-17,28,40H,18-19H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H25N5O4
Molecular Weight 567.59
AlogP 6.4
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 105.98
Molecular species NEUTRAL
Aromatic Rings 7.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2234175
PubChem 76329588
CONTENTS