2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile

C25H16BrF3N2O3 — CID 124541027

IUPAC2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C25H16BrF3N2O3/c1-33-22-9-16(20(26)11-23(22)34-13-15-5-3-2-4-14(15)12-30)8-19-18-7-6-17(25(27,28)29)10-21(18)31-24(19)32/h2-11H,13H2,1H3,(H,31,32)/b19-8-
InChIKeyBKUYQCLLSAJILM-UWVJOHFNSA-N
MW529.31 g/mol
LogP6.42
Rot. Bonds5

About 2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 124541027) has the molecular formula C25H16BrF3N2O3 and a molecular weight of 529.31 g/mol. Its IUPAC name is 2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID124541027
Molecular FormulaC25H16BrF3N2O3
Molecular Weight529.31 g/mol
Exact Mass528.03
IUPAC Name2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C25H16BrF3N2O3/c1-33-22-9-16(20(26)11-23(22)34-13-15-5-3-2-4-14(15)12-30)8-19-18-7-6-17(25(27,28)29)10-21(18)31-24(19)32/h2-11H,13H2,1H3,(H,31,32)/b19-8-
InChIKeyBKUYQCLLSAJILM-UWVJOHFNSA-N
XLogP6.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.31
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 124541027) is 2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile is COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c(Br)cc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is BKUYQCLLSAJILM-UWVJOHFNSA-N. The full InChI is InChI=1S/C25H16BrF3N2O3/c1-33-22-9-16(20(26)11-23(22)34-13-15-5-3-2-4-14(15)12-30)8-19-18-7-6-17(25(27,28)29)10-21(18)31-24(19)32/h2-11H,13H2,1H3,(H,31,32)/b19-8-.
What are the key properties of 2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 529.31 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 124541027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).