6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione

C13H15NO4S — CID 61356078

IUPAC6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione
SMILESCc1ccc2c(c1C)N(CCS(C)(=O)=O)C(=O)C2=O
InChIInChI=1S/C13H15NO4S/c1-8-4-5-10-11(9(8)2)14(13(16)12(10)15)6-7-19(3,17)18/h4-5H,6-7H2,1-3H3
InChIKeyRAZNEDPXRUAISM-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.88
Rot. Bonds3

About 6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione

6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione (PubChem CID 61356078) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione.

Molecular Properties

Compound Name6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione
PubChem CID61356078
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione
SMILESCc1ccc2c(c1C)N(CCS(C)(=O)=O)C(=O)C2=O
InChIInChI=1S/C13H15NO4S/c1-8-4-5-10-11(9(8)2)14(13(16)12(10)15)6-7-19(3,17)18/h4-5H,6-7H2,1-3H3
InChIKeyRAZNEDPXRUAISM-UHFFFAOYSA-N
XLogP0.88
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.88
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 6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione?
The IUPAC name of 6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione (CID 61356078) is 6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione.
What is the SMILES notation for 6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione?
The canonical SMILES for 6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione is Cc1ccc2c(c1C)N(CCS(C)(=O)=O)C(=O)C2=O.
What is the InChIKey of 6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione?
The InChIKey is RAZNEDPXRUAISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8-4-5-10-11(9(8)2)14(13(16)12(10)15)6-7-19(3,17)18/h4-5H,6-7H2,1-3H3.
What are the key properties of 6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione?
6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione has a molecular weight of 281.33 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-1-(2-methylsulfonylethyl)indole-2,3-dione is sourced from PubChem (CID 61356078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).