5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione

C13H15NO5S — CID 63191796

IUPAC5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)N2CCCS(C)(=O)=O
InChIInChI=1S/C13H15NO5S/c1-19-9-4-5-11-10(8-9)12(15)13(16)14(11)6-3-7-20(2,17)18/h4-5,8H,3,6-7H2,1-2H3
InChIKeyPJWITZUJHZVTCI-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.66
Rot. Bonds5

About 5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione

5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione (PubChem CID 63191796) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione.

Molecular Properties

Compound Name5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione
PubChem CID63191796
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)N2CCCS(C)(=O)=O
InChIInChI=1S/C13H15NO5S/c1-19-9-4-5-11-10(8-9)12(15)13(16)14(11)6-3-7-20(2,17)18/h4-5,8H,3,6-7H2,1-2H3
InChIKeyPJWITZUJHZVTCI-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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Related Compounds

1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione
CID 61355618
1-heptyl-5-methoxyindole-2,3-dione
CID 61354808
4-(5-methoxy-2,3-dioxoindol-1-yl)butanenitrile
CID 61356270
5-methoxy-1-(methoxymethyl)indole-2,3-dione
CID 129354242
5-methoxy-1-(4-oxohexyl)indole-2,3-dione
CID 106801743
5-methoxy-1-(2-phenylethyl)indole-2,3-dione
CID 61355458
trifluoro-[(5-methoxy-2,3-dioxoindol-1-yl)methyl]boranuide
CID 63702848
1-butyl-6-methoxyindole-2,3-dione
CID 25194457
1-but-2-ynyl-5-methoxyindole-2,3-dione
CID 55057460
5-methoxy-1-(thiophen-2-ylmethyl)indole-2,3-dione
CID 61356112
1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione
CID 62023855
5-methoxy-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione
CID 79577163

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione?
The IUPAC name of 5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione (CID 63191796) is 5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione.
What is the SMILES notation for 5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione?
The canonical SMILES for 5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione is COc1ccc2c(c1)C(=O)C(=O)N2CCCS(C)(=O)=O.
What is the InChIKey of 5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione?
The InChIKey is PJWITZUJHZVTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-19-9-4-5-11-10(8-9)12(15)13(16)14(11)6-3-7-20(2,17)18/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione?
5-methoxy-1-(3-methylsulfonylpropyl)indole-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 5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione is sourced from PubChem (CID 63191796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).