5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one

C15H6Br2F3NO — CID 57096944

IUPAC5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2c(Br)cc(Br)cc2C1=Cc1c(F)cc(F)cc1F
InChIInChI=1S/C15H6Br2F3NO/c16-6-1-8-9(15(22)21-14(8)11(17)2-6)5-10-12(19)3-7(18)4-13(10)20/h1-5H,(H,21,22)
InChIKeyUBODIRSIBCREMI-UHFFFAOYSA-N
MW433.02 g/mol
LogP5.12
Rot. Bonds1

About 5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one

5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one (PubChem CID 57096944) has the molecular formula C15H6Br2F3NO and a molecular weight of 433.02 g/mol. Its IUPAC name is 5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one
PubChem CID57096944
Molecular FormulaC15H6Br2F3NO
Molecular Weight433.02 g/mol
Exact Mass430.88
IUPAC Name5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2c(Br)cc(Br)cc2C1=Cc1c(F)cc(F)cc1F
InChIInChI=1S/C15H6Br2F3NO/c16-6-1-8-9(15(22)21-14(8)11(17)2-6)5-10-12(19)3-7(18)4-13(10)20/h1-5H,(H,21,22)
InChIKeyUBODIRSIBCREMI-UHFFFAOYSA-N
XLogP5.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one (CID 57096944) is 5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one is O=C1Nc2c(Br)cc(Br)cc2C1=Cc1c(F)cc(F)cc1F.
What is the InChIKey of 5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one?
The InChIKey is UBODIRSIBCREMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Br2F3NO/c16-6-1-8-9(15(22)21-14(8)11(17)2-6)5-10-12(19)3-7(18)4-13(10)20/h1-5H,(H,21,22).
What are the key properties of 5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one?
5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one has a molecular weight of 433.02 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57096944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).