2-AMINO-7,7-BIS(10-BROMODECYL)-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-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 PRIVFPATIRNXIO-UHFFFAOYSA-N
Smiles NC1=C(C#N)C2(C(=O)Nc3ccccc23)C4=C(CC(CCCCCCCCCCBr)(CCCCCCCCCCBr)CC4=O)O1
InChI
InChI=1S/C37H51Br2N3O3/c38-23-17-11-7-3-1-5-9-15-21-36(22-16-10-6-2-4-8-12-18-24-39)25-31(43)33-32(26-36)45-34(41)29(27-40)37(33)28-19-13-14-20-30(28)42-35(37)44/h13-14,19-20H,1-12,15-18,21-26,41H2,(H,42,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H51Br2N3O3
Molecular Weight 745.63
AlogP 9.44
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 20.0
Polar Surface Area 105.21
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2298467
PubChem 76327774
CONTENTS