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

C22H24ClN3O5S — CID 44599035

IUPAC4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C22H24ClN3O5S/c23-17-2-1-3-18(15-17)24-10-12-25(13-11-24)32(30,31)19-4-5-20-16(14-19)8-9-26(20)21(27)6-7-22(28)29/h1-5,14-15H,6-13H2,(H,28,29)
InChIKeyMQDLQTXUJSWMME-UHFFFAOYSA-N
MW477.97 g/mol
LogP2.60
Rot. Bonds6

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

4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 44599035) has the molecular formula C22H24ClN3O5S and a molecular weight of 477.97 g/mol. Its IUPAC name is 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID44599035
Molecular FormulaC22H24ClN3O5S
Molecular Weight477.97 g/mol
Exact Mass477.11
IUPAC Name4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C22H24ClN3O5S/c23-17-2-1-3-18(15-17)24-10-12-25(13-11-24)32(30,31)19-4-5-20-16(14-19)8-9-26(20)21(27)6-7-22(28)29/h1-5,14-15H,6-13H2,(H,28,29)
InChIKeyMQDLQTXUJSWMME-UHFFFAOYSA-N
XLogP2.60
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate
CID 58078399
(4-chlorophenyl)-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 44624666
N-(4-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carboxamide
CID 44624249
5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 67343821
N-(4-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-methyl-2,3-dihydroindole-1-carboxamide
CID 143931035
3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid
CID 44624667
[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-(4-methoxyphenyl)methanone
CID 44624183
1-(3-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 35764669
1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 46504811
(4-chlorophenyl)-[6-(4-phenylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 17248057
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
N-ethyl-5-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carboxamide
CID 53058919

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 44599035) is 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is MQDLQTXUJSWMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5S/c23-17-2-1-3-18(15-17)24-10-12-25(13-11-24)32(30,31)19-4-5-20-16(14-19)8-9-26(20)21(27)6-7-22(28)29/h1-5,14-15H,6-13H2,(H,28,29).
What are the key properties of 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 477.97 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 44599035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).