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

C25H16BrF3N2O3 — CID 124541027

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 Name: 2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 124541027
• Molecular Formula: C25H16BrF3N2O3
• Molecular Weight: 529.31 g/mol
• Exact Mass: 528.03
• IUPAC Name: 2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c(Br)cc1OCc1ccccc1C#N
• InChI: 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-
• InChIKey: BKUYQCLLSAJILM-UWVJOHFNSA-N
• XLogP: 6.42
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.31
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).