5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid

C13H16N2O4S — CID 3078351

IUPAC5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C13H16N2O4S/c1-4-15-8-11(13(16)17)10-7-9(5-6-12(10)15)20(18,19)14(2)3/h5-8H,4H2,1-3H3,(H,16,17)
InChIKeyYBBBHQQGLMGFGE-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.61
Rot. Bonds4

About 5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid

5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid (PubChem CID 3078351) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid
PubChem CID3078351
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C13H16N2O4S/c1-4-15-8-11(13(16)17)10-7-9(5-6-12(10)15)20(18,19)14(2)3/h5-8H,4H2,1-3H3,(H,16,17)
InChIKeyYBBBHQQGLMGFGE-UHFFFAOYSA-N
XLogP1.61
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid?
The IUPAC name of 5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid (CID 3078351) is 5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid.
What is the SMILES notation for 5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid?
The canonical SMILES for 5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid is CCn1cc(C(=O)O)c2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid?
The InChIKey is YBBBHQQGLMGFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-4-15-8-11(13(16)17)10-7-9(5-6-12(10)15)20(18,19)14(2)3/h5-8H,4H2,1-3H3,(H,16,17).
What are the key properties of 5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid?
5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid is sourced from PubChem (CID 3078351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).