4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

C24H29N3O5S — CID 6622503

IUPAC4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)c1
InChIInChI=1S/C24H29N3O5S/c1-17-3-4-18(2)22(15-17)25-11-13-26(14-12-25)33(31,32)20-5-6-21-19(16-20)9-10-27(21)23(28)7-8-24(29)30/h3-6,15-16H,7-14H2,1-2H3,(H,29,30)
InChIKeyNLUMCXYYGFGMLK-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.57
Rot. Bonds6

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

4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 6622503) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID6622503
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)c1
InChIInChI=1S/C24H29N3O5S/c1-17-3-4-18(2)22(15-17)25-11-13-26(14-12-25)33(31,32)20-5-6-21-19(16-20)9-10-27(21)23(28)7-8-24(29)30/h3-6,15-16H,7-14H2,1-2H3,(H,29,30)
InChIKeyNLUMCXYYGFGMLK-UHFFFAOYSA-N
XLogP2.57
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

1-(2,5-Dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 155553815
ethyl 1-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]piperidine-4-carboxylate
CID 1510172
N-ethyl-N-(3-methylphenyl)-1-propionylindoline-5-sulfonamide
CID 3235643
4-{5-[(4-methylpiperidin-1-yl)sulfonyl]-2,3-dihydro-1H-indol-1-yl}-4-oxobutanoic acid
CID 3244810
1-[5-[4-(2,5-Dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 20851693
1-[5-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 20851700
4-[5-[4-(4-Fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 5309616
LpxH-IN-AZ1
CID 16002750
4-{5-[(cyclopentylamino)sulfonyl]-2,3-dihydro-1H-indol-1-yl}-4-oxobutanoic acid
CID 3235797
4-[5-[Butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 3241333
methyl 4-(5-{[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl}-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 3244245
4-Oxo-4-[5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid
CID 3245505

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 6622503) is 4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)c1.
What is the InChIKey of 4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is NLUMCXYYGFGMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-17-3-4-18(2)22(15-17)25-11-13-26(14-12-25)33(31,32)20-5-6-21-19(16-20)9-10-27(21)23(28)7-8-24(29)30/h3-6,15-16H,7-14H2,1-2H3,(H,29,30).
What are the key properties of 4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 471.58 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 6622503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).