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

C16H10Br3NO — CID 57185404

IUPAC5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCc1c(Br)cc(Br)c2c1C(=Cc1cccc(Br)c1)C(=O)N2
InChIInChI=1S/C16H10Br3NO/c1-8-12(18)7-13(19)15-14(8)11(16(21)20-15)6-9-3-2-4-10(17)5-9/h2-7H,1H3,(H,20,21)
InChIKeyREOCLCJXGIEIHJ-UHFFFAOYSA-N
MW471.97 g/mol
LogP5.78
Rot. Bonds1

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

5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57185404) has the molecular formula C16H10Br3NO and a molecular weight of 471.97 g/mol. Its IUPAC name is 5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one
PubChem CID57185404
Molecular FormulaC16H10Br3NO
Molecular Weight471.97 g/mol
Exact Mass468.83
IUPAC Name5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCc1c(Br)cc(Br)c2c1C(=Cc1cccc(Br)c1)C(=O)N2
InChIInChI=1S/C16H10Br3NO/c1-8-12(18)7-13(19)15-14(8)11(16(21)20-15)6-9-3-2-4-10(17)5-9/h2-7H,1H3,(H,20,21)
InChIKeyREOCLCJXGIEIHJ-UHFFFAOYSA-N
XLogP5.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 55.78
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

5,7-dibromo-3-[(3-chlorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57305680
5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 57179639
5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 70000459
5,7-dibromo-4-methyl-3-[(4-propoxyphenyl)methylidene]-1H-indol-2-one
CID 57207669
5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57021361
2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
CID 57289725
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057
5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57090983
5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one
CID 57307489
5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
CID 57297089
methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 715828
5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57121314

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one (CID 57185404) is 5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one is Cc1c(Br)cc(Br)c2c1C(=Cc1cccc(Br)c1)C(=O)N2.
What is the InChIKey of 5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is REOCLCJXGIEIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br3NO/c1-8-12(18)7-13(19)15-14(8)11(16(21)20-15)6-9-3-2-4-10(17)5-9/h2-7H,1H3,(H,20,21).
What are the key properties of 5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one?
5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 471.97 g/mol, XLogP of 5.78, 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-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57185404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).