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

C16H10Br2ClNO2 — CID 57099549

IUPAC5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCc1c(Br)ccc2c1C(=Cc1cc(Cl)cc(Br)c1O)C(=O)N2
InChIInChI=1S/C16H10Br2ClNO2/c1-7-11(17)2-3-13-14(7)10(16(22)20-13)5-8-4-9(19)6-12(18)15(8)21/h2-6,21H,1H3,(H,20,22)
InChIKeyHVOBITHTQPVVFU-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.37
Rot. Bonds1

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

5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57099549) has the molecular formula C16H10Br2ClNO2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
PubChem CID57099549
Molecular FormulaC16H10Br2ClNO2
Molecular Weight443.52 g/mol
Exact Mass440.88
IUPAC Name5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCc1c(Br)ccc2c1C(=Cc1cc(Cl)cc(Br)c1O)C(=O)N2
InChIInChI=1S/C16H10Br2ClNO2/c1-7-11(17)2-3-13-14(7)10(16(22)20-13)5-8-4-9(19)6-12(18)15(8)21/h2-6,21H,1H3,(H,20,22)
InChIKeyHVOBITHTQPVVFU-UHFFFAOYSA-N
XLogP5.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2-chloro-4-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57038682
5-bromo-3-[(4-chlorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57307455
5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57254091
5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57131127
5-bromo-3-[(1,4-dimethylpyrrol-3-yl)methylidene]-4-methyl-1H-indol-2-one
CID 57210129
5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 57082735
5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 57037010
5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one
CID 57225450
5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57052503
(5Z)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1379615
5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
CID 69418090
5-bromo-4-methyl-3-[(4-propoxyphenyl)methylidene]-1H-indol-2-one
CID 57258764

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one (CID 57099549) is 5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one is Cc1c(Br)ccc2c1C(=Cc1cc(Cl)cc(Br)c1O)C(=O)N2.
What is the InChIKey of 5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is HVOBITHTQPVVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2ClNO2/c1-7-11(17)2-3-13-14(7)10(16(22)20-13)5-8-4-9(19)6-12(18)15(8)21/h2-6,21H,1H3,(H,20,22).
What are the key properties of 5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 443.52 g/mol, XLogP of 5.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57099549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).