5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one

C16H10BrF2NO — CID 57131127

IUPAC5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCc1c(Br)ccc2c1C(=Cc1ccc(F)c(F)c1)C(=O)N2
InChIInChI=1S/C16H10BrF2NO/c1-8-11(17)3-5-14-15(8)10(16(21)20-14)6-9-2-4-12(18)13(19)7-9/h2-7H,1H3,(H,20,21)
InChIKeyLSFRJNXBLSSADC-UHFFFAOYSA-N
MW350.16 g/mol
LogP4.53
Rot. Bonds1

About 5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one

5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57131127) has the molecular formula C16H10BrF2NO and a molecular weight of 350.16 g/mol. Its IUPAC name is 5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one
PubChem CID57131127
Molecular FormulaC16H10BrF2NO
Molecular Weight350.16 g/mol
Exact Mass348.99
IUPAC Name5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCc1c(Br)ccc2c1C(=Cc1ccc(F)c(F)c1)C(=O)N2
InChIInChI=1S/C16H10BrF2NO/c1-8-11(17)3-5-14-15(8)10(16(21)20-14)6-9-2-4-12(18)13(19)7-9/h2-7H,1H3,(H,20,21)
InChIKeyLSFRJNXBLSSADC-UHFFFAOYSA-N
XLogP4.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 54.53
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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Related Compounds

5-bromo-3-[(4-chlorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57307455
5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 57082735
5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one
CID 57225450
5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57254091
5-bromo-4-methyl-3-[(4-propoxyphenyl)methylidene]-1H-indol-2-one
CID 57258764
5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57099549
5-bromo-3-[(1,4-dimethylpyrrol-3-yl)methylidene]-4-methyl-1H-indol-2-one
CID 57210129
5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 57037010
5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
CID 69418090
5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one
CID 57303692
5-bromo-3-[(2-chloro-4-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57038682
5-bromo-4-methyl-3-[(3-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57067741

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one (CID 57131127) is 5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one is Cc1c(Br)ccc2c1C(=Cc1ccc(F)c(F)c1)C(=O)N2.
What is the InChIKey of 5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is LSFRJNXBLSSADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF2NO/c1-8-11(17)3-5-14-15(8)10(16(21)20-14)6-9-2-4-12(18)13(19)7-9/h2-7H,1H3,(H,20,21).
What are the key properties of 5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one?
5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 350.16 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57131127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).