4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

C21H24N2O6S — CID 3239216

IUPAC4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIInChI=1S/C21H24N2O6S/c1-3-23(16-4-6-17(29-2)7-5-16)30(27,28)18-8-9-19-15(14-18)12-13-22(19)20(24)10-11-21(25)26/h4-9,14H,3,10-13H2,1-2H3,(H,25,26)
InChIKeyGSQUZVRTRFTRCV-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.66
Rot. Bonds8

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

4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 3239216) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID3239216
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIInChI=1S/C21H24N2O6S/c1-3-23(16-4-6-17(29-2)7-5-16)30(27,28)18-8-9-19-15(14-18)12-13-22(19)20(24)10-11-21(25)26/h4-9,14H,3,10-13H2,1-2H3,(H,25,26)
InChIKeyGSQUZVRTRFTRCV-UHFFFAOYSA-N
XLogP2.66
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 3239216) is 4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O.
What is the InChIKey of 4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is GSQUZVRTRFTRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-3-23(16-4-6-17(29-2)7-5-16)30(27,28)18-8-9-19-15(14-18)12-13-22(19)20(24)10-11-21(25)26/h4-9,14H,3,10-13H2,1-2H3,(H,25,26).
What are the key properties of 4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 432.50 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3239216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).