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

C23H27ClN4O4S — CID 143931056

IUPAC4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1N1CCN(SN(O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)CC1
InChIInChI=1S/C23H27ClN4O4S/c1-16-19(24)3-2-4-20(16)25-11-13-26(14-12-25)33-28(32)18-5-6-21-17(15-18)9-10-27(21)22(29)7-8-23(30)31/h2-6,15,32H,7-14H2,1H3,(H,30,31)
InChIKeyDPBQXTDLZBPFLT-UHFFFAOYSA-N
MW491.01 g/mol
LogP3.98
Rot. Bonds7

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

4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 143931056) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is 4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID143931056
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC Name4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1N1CCN(SN(O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)CC1
InChIInChI=1S/C23H27ClN4O4S/c1-16-19(24)3-2-4-20(16)25-11-13-26(14-12-25)33-28(32)18-5-6-21-17(15-18)9-10-27(21)22(29)7-8-23(30)31/h2-6,15,32H,7-14H2,1H3,(H,30,31)
InChIKeyDPBQXTDLZBPFLT-UHFFFAOYSA-N
XLogP3.98
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44599035
4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 91216839
4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864322
N-(2,6-dichlorophenyl)-N-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]acetamide
CID 113134217
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-[3-(2,6-dichlorophenyl)propanoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 100602895
4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 6619736
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate
CID 58078399
5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propanoyl]-N,N-dimethyl-2,3-dihydroindole-1-carboxamide
CID 166519378
4-[5-[butyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864308
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 143931056) is 4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is Cc1c(Cl)cccc1N1CCN(SN(O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is DPBQXTDLZBPFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c1-16-19(24)3-2-4-20(16)25-11-13-26(14-12-25)33-28(32)18-5-6-21-17(15-18)9-10-27(21)22(29)7-8-23(30)31/h2-6,15,32H,7-14H2,1H3,(H,30,31).
What are the key properties of 4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 491.01 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 143931056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).