1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione

C13H15NO5S — CID 61355618

IUPAC1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione
SMILESCCS(=O)(=O)CCN1C(=O)C(=O)c2cc(OC)ccc21
InChIInChI=1S/C13H15NO5S/c1-3-20(17,18)7-6-14-11-5-4-9(19-2)8-10(11)12(15)13(14)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyGEQAKVMMPDCMOZ-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.66
Rot. Bonds5

About 1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione

1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione (PubChem CID 61355618) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione
PubChem CID61355618
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione
SMILESCCS(=O)(=O)CCN1C(=O)C(=O)c2cc(OC)ccc21
InChIInChI=1S/C13H15NO5S/c1-3-20(17,18)7-6-14-11-5-4-9(19-2)8-10(11)12(15)13(14)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyGEQAKVMMPDCMOZ-UHFFFAOYSA-N
XLogP0.66
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione?
The IUPAC name of 1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione (CID 61355618) is 1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione is CCS(=O)(=O)CCN1C(=O)C(=O)c2cc(OC)ccc21.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione?
The InChIKey is GEQAKVMMPDCMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-3-20(17,18)7-6-14-11-5-4-9(19-2)8-10(11)12(15)13(14)16/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione?
1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione has a molecular weight of 297.33 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione is sourced from PubChem (CID 61355618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).