(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C25H17BrCl2F3NO3 — CID 126111957

About (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 126111957) has the molecular formula C25H17BrCl2F3NO3 and a molecular weight of 587.22 g/mol. Its IUPAC name is (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
• PubChem CID: 126111957
• Molecular Formula: C25H17BrCl2F3NO3
• Molecular Weight: 587.22 g/mol
• Exact Mass: 584.97
• IUPAC Name: (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
• SMILES: CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H17BrCl2F3NO3/c1-2-34-22-10-14(8-18(26)23(22)35-12-13-3-6-19(27)20(28)9-13)7-17-16-5-4-15(25(29,30)31)11-21(16)32-24(17)33/h3-11H,2,12H2,1H3,(H,32,33)/b17-7-
• InChIKey: NPTZFVMWCGDYDN-IDUWFGFVSA-N
• XLogP: 8.25
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.22
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 126111957) is (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The InChIKey is NPTZFVMWCGDYDN-IDUWFGFVSA-N. The full InChI is InChI=1S/C25H17BrCl2F3NO3/c1-2-34-22-10-14(8-18(26)23(22)35-12-13-3-6-19(27)20(28)9-13)7-17-16-5-4-15(25(29,30)31)11-21(16)32-24(17)33/h3-11H,2,12H2,1H3,(H,32,33)/b17-7-.

What are the key properties of (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 587.22 g/mol, XLogP of 8.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 126111957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).