6'-AMINO-1-(10-BROMODECYL)-3'-METHYL-2-OXO-1'-PHENYL-1'H-SPIRO[INDOLINE-3,4'-PYRANO[2,3-C]PYRAZOLE]-5'-CARBONITRILE

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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 QWLQUZCEMPDQGC-UHFFFAOYSA-N
Smiles Cc1nn(c2OC(=C(C#N)C3(C(=O)N(CCCCCCCCCCBr)c4ccccc34)c12)N)c5ccccc5
InChI
InChI=1S/C31H34BrN5O2/c1-22-27-29(37(35-22)23-15-9-8-10-16-23)39-28(34)25(21-33)31(27)24-17-11-12-18-26(24)36(30(31)38)20-14-7-5-3-2-4-6-13-19-32/h8-12,15-18H,2-7,13-14,19-20,34H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H34BrN5O2
Molecular Weight 588.54
AlogP 6.57
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 97.16
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2298444
PubChem 76327772
CONTENTS