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

C20H22N2O5S — CID 20864292

IUPAC4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1
InChIInChI=1S/C20H22N2O5S/c1-2-14-3-5-16(6-4-14)21-28(26,27)17-7-8-18-15(13-17)11-12-22(18)19(23)9-10-20(24)25/h3-8,13,21H,2,9-12H2,1H3,(H,24,25)
InChIKeyXAAKGUBTSZDNRX-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.80
Rot. Bonds7

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

4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 20864292) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID20864292
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1
InChIInChI=1S/C20H22N2O5S/c1-2-14-3-5-16(6-4-14)21-28(26,27)17-7-8-18-15(13-17)11-12-22(18)19(23)9-10-20(24)25/h3-8,13,21H,2,9-12H2,1H3,(H,24,25)
InChIKeyXAAKGUBTSZDNRX-UHFFFAOYSA-N
XLogP2.80
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 20864292) is 4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is XAAKGUBTSZDNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-2-14-3-5-16(6-4-14)21-28(26,27)17-7-8-18-15(13-17)11-12-22(18)19(23)9-10-20(24)25/h3-8,13,21H,2,9-12H2,1H3,(H,24,25).
What are the key properties of 4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 402.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-ethylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 20864292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).