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

C20H22N2O5S — CID 6619736

IUPAC4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIInChI=1S/C20H22N2O5S/c1-21(14-15-5-3-2-4-6-15)28(26,27)17-7-8-18-16(13-17)11-12-22(18)19(23)9-10-20(24)25/h2-8,13H,9-12,14H2,1H3,(H,24,25)
InChIKeyMRFPIYBDFNHLBO-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.26
Rot. Bonds7

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

4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 6619736) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID6619736
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIInChI=1S/C20H22N2O5S/c1-21(14-15-5-3-2-4-6-15)28(26,27)17-7-8-18-16(13-17)11-12-22(18)19(23)9-10-20(24)25/h2-8,13H,9-12,14H2,1H3,(H,24,25)
InChIKeyMRFPIYBDFNHLBO-UHFFFAOYSA-N
XLogP2.26
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-benzyl-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 53025606
4-[5-[butyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864308
N,N-dimethyl-1-(3-phenylpropanoyl)-2,3-dihydroindole-5-sulfonamide
CID 26769525
1-acetyl-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2,3-dihydroindole-5-sulfonamide
CID 24510126
1-acetyl-N,N-dibenzyl-2,3-dihydroindole-5-sulfonamide;N-benzyl-1-phenylmethanamine
CID 158402644
1-[3-(2,6-dichlorophenyl)propanoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 100602895
N,N-diethyl-1-[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]-2,3-dihydroindole-5-sulfonamide
CID 55538783
3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid
CID 20864325
1-acetyl-N-benzyl-N-(3-methylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 52561459
1-acetyl-N-(2-hydroxyethyl)-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 39419247
4-[5-(cyclooctylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864290
N,N-diethyl-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]-2,3-dihydroindole-5-sulfonamide
CID 55438614

Frequently Asked Questions

What is the IUPAC name of 4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 6619736) is 4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O.
What is the InChIKey of 4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is MRFPIYBDFNHLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-21(14-15-5-3-2-4-6-15)28(26,27)17-7-8-18-16(13-17)11-12-22(18)19(23)9-10-20(24)25/h2-8,13H,9-12,14H2,1H3,(H,24,25).
What are the key properties of 4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 402.47 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 6619736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).