3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

C16H13BrN2O4S — CID 57169992

IUPAC3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1cc(Br)ccc1O)C(=O)N2
InChIInChI=1S/C16H13BrN2O4S/c1-18-24(22,23)11-3-4-14-12(8-11)13(16(21)19-14)7-9-6-10(17)2-5-15(9)20/h2-8,18,20H,1H3,(H,19,21)
InChIKeyQBOZYTZQPHGALR-UHFFFAOYSA-N
MW409.26 g/mol
LogP2.56
Rot. Bonds3

About 3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (PubChem CID 57169992) has the molecular formula C16H13BrN2O4S and a molecular weight of 409.26 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
PubChem CID57169992
Molecular FormulaC16H13BrN2O4S
Molecular Weight409.26 g/mol
Exact Mass407.98
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1cc(Br)ccc1O)C(=O)N2
InChIInChI=1S/C16H13BrN2O4S/c1-18-24(22,23)11-3-4-14-12(8-11)13(16(21)19-14)7-9-6-10(17)2-5-15(9)20/h2-8,18,20H,1H3,(H,19,21)
InChIKeyQBOZYTZQPHGALR-UHFFFAOYSA-N
XLogP2.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (CID 57169992) is 3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)C(=Cc1cc(Br)ccc1O)C(=O)N2.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The InChIKey is QBOZYTZQPHGALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4S/c1-18-24(22,23)11-3-4-14-12(8-11)13(16(21)19-14)7-9-6-10(17)2-5-15(9)20/h2-8,18,20H,1H3,(H,19,21).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 409.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 57169992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).