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

C19H19ClN2O5S — CID 20864322

IUPAC4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C19H19ClN2O5S/c1-12-2-3-14(11-16(12)20)21-28(26,27)15-4-5-17-13(10-15)8-9-22(17)18(23)6-7-19(24)25/h2-5,10-11,21H,6-9H2,1H3,(H,24,25)
InChIKeyRPSZQOZWFULXOI-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.20
Rot. Bonds6

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

4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 20864322) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID20864322
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C19H19ClN2O5S/c1-12-2-3-14(11-16(12)20)21-28(26,27)15-4-5-17-13(10-15)8-9-22(17)18(23)6-7-19(24)25/h2-5,10-11,21H,6-9H2,1H3,(H,24,25)
InChIKeyRPSZQOZWFULXOI-UHFFFAOYSA-N
XLogP3.20
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid
CID 20864325
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(3-fluoro-4-methylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 53025635
4-[5-(cyclooctylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864290
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 53057564
N-(5-chloro-2-methylphenyl)-1-(4-morpholin-4-yl-4-oxobutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53025546
4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid
CID 20864301
4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 3243399
N-(2-methylphenyl)-1-(4-morpholin-4-yl-4-oxobutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53025563
3,4-dimethyl-N-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]benzenesulfonamide
CID 110358460
N-(4-methoxyphenyl)-1-(4-morpholin-4-yl-4-oxobutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53025542
5-[(4-methylphenyl)sulfamoyl]-N-propyl-2,3-dihydroindole-1-carboxamide
CID 53059050
N-(2,4-dimethylphenyl)-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 15995314

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 20864322) is 4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1Cl.
What is the InChIKey of 4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is RPSZQOZWFULXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-12-2-3-14(11-16(12)20)21-28(26,27)15-4-5-17-13(10-15)8-9-22(17)18(23)6-7-19(24)25/h2-5,10-11,21H,6-9H2,1H3,(H,24,25).
What are the key properties of 4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 422.89 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 20864322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).