3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one

C16H11BrFNO — CID 78497428

IUPAC3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one
SMILESCN1C(=O)C(=Cc2ccc(Br)cc2F)c2ccccc21
InChIInChI=1S/C16H11BrFNO/c1-19-15-5-3-2-4-12(15)13(16(19)20)8-10-6-7-11(17)9-14(10)18/h2-9H,1H3
InChIKeyMXGFXYXAUPHLKJ-UHFFFAOYSA-N
MW332.17 g/mol
LogP4.11
Rot. Bonds1

About 3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one

3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one (PubChem CID 78497428) has the molecular formula C16H11BrFNO and a molecular weight of 332.17 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one
PubChem CID78497428
Molecular FormulaC16H11BrFNO
Molecular Weight332.17 g/mol
Exact Mass331.00
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one
SMILESCN1C(=O)C(=Cc2ccc(Br)cc2F)c2ccccc21
InChIInChI=1S/C16H11BrFNO/c1-19-15-5-3-2-4-12(15)13(16(19)20)8-10-6-7-11(17)9-14(10)18/h2-9H,1H3
InChIKeyMXGFXYXAUPHLKJ-UHFFFAOYSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 54.11
H-Bond Donors ≤ 50
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 3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one (CID 78497428) is 3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one is CN1C(=O)C(=Cc2ccc(Br)cc2F)c2ccccc21.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one?
The InChIKey is MXGFXYXAUPHLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO/c1-19-15-5-3-2-4-12(15)13(16(19)20)8-10-6-7-11(17)9-14(10)18/h2-9H,1H3.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one?
3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one has a molecular weight of 332.17 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 78497428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).