4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione

C11H9Cl2NO4S — CID 106988843

IUPAC4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione
SMILESCS(=O)(=O)CCN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C11H9Cl2NO4S/c1-19(17,18)5-4-14-9-7(13)3-2-6(12)8(9)10(15)11(14)16/h2-3H,4-5H2,1H3
InChIKeyOSXZKZOFEWKCPL-UHFFFAOYSA-N
MW322.17 g/mol
LogP1.57
Rot. Bonds3

About 4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione

4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione (PubChem CID 106988843) has the molecular formula C11H9Cl2NO4S and a molecular weight of 322.17 g/mol. Its IUPAC name is 4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione.

Molecular Properties

Compound Name4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione
PubChem CID106988843
Molecular FormulaC11H9Cl2NO4S
Molecular Weight322.17 g/mol
Exact Mass320.96
IUPAC Name4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione
SMILESCS(=O)(=O)CCN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C11H9Cl2NO4S/c1-19(17,18)5-4-14-9-7(13)3-2-6(12)8(9)10(15)11(14)16/h2-3H,4-5H2,1H3
InChIKeyOSXZKZOFEWKCPL-UHFFFAOYSA-N
XLogP1.57
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 51.57
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 4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione?
The IUPAC name of 4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione (CID 106988843) is 4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione.
What is the SMILES notation for 4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione?
The canonical SMILES for 4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione is CS(=O)(=O)CCN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione?
The InChIKey is OSXZKZOFEWKCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO4S/c1-19(17,18)5-4-14-9-7(13)3-2-6(12)8(9)10(15)11(14)16/h2-3H,4-5H2,1H3.
What are the key properties of 4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione?
4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione has a molecular weight of 322.17 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione is sourced from PubChem (CID 106988843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).