4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

C14H18N2O5S — CID 2761122

IUPAC4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIInChI=1S/C14H18N2O5S/c1-15(2)22(20,21)11-3-4-12-10(9-11)7-8-16(12)13(17)5-6-14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)
InChIKeyWMNHIJYUHUMZIH-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.69
Rot. Bonds5

About 4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 2761122) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID2761122
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIInChI=1S/C14H18N2O5S/c1-15(2)22(20,21)11-3-4-12-10(9-11)7-8-16(12)13(17)5-6-14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)
InChIKeyWMNHIJYUHUMZIH-UHFFFAOYSA-N
XLogP0.69
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 2761122) is 4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O.
What is the InChIKey of 4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is WMNHIJYUHUMZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-15(2)22(20,21)11-3-4-12-10(9-11)7-8-16(12)13(17)5-6-14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 326.37 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2761122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).