4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione

C11H10BrNO4S — CID 54937122

IUPAC4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione
SMILESCS(=O)(=O)CCN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C11H10BrNO4S/c1-18(16,17)6-5-13-8-4-2-3-7(12)9(8)10(14)11(13)15/h2-4H,5-6H2,1H3
InChIKeyBZCFVGZYVWYILB-UHFFFAOYSA-N
MW332.18 g/mol
LogP1.02
Rot. Bonds3

About 4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione

4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione (PubChem CID 54937122) has the molecular formula C11H10BrNO4S and a molecular weight of 332.18 g/mol. Its IUPAC name is 4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione
PubChem CID54937122
Molecular FormulaC11H10BrNO4S
Molecular Weight332.18 g/mol
Exact Mass330.95
IUPAC Name4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione
SMILESCS(=O)(=O)CCN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C11H10BrNO4S/c1-18(16,17)6-5-13-8-4-2-3-7(12)9(8)10(14)11(13)15/h2-4H,5-6H2,1H3
InChIKeyBZCFVGZYVWYILB-UHFFFAOYSA-N
XLogP1.02
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione?
The IUPAC name of 4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione (CID 54937122) is 4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione?
The canonical SMILES for 4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione is CS(=O)(=O)CCN1C(=O)C(=O)c2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione?
The InChIKey is BZCFVGZYVWYILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4S/c1-18(16,17)6-5-13-8-4-2-3-7(12)9(8)10(14)11(13)15/h2-4H,5-6H2,1H3.
What are the key properties of 4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione?
4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione has a molecular weight of 332.18 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione is sourced from PubChem (CID 54937122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).