2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

C28H24ClN3O5S — CID 123699450

IUPAC2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=Cc2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C28H24ClN3O5S/c29-19-5-7-20(8-6-19)38(35,36)32-16-18(21-3-1-2-4-24(21)32)15-26-27(34)22-9-10-25(33)23(28(22)37-26)17-31-13-11-30-12-14-31/h1-10,15-16,30,33H,11-14,17H2
InChIKeyPVMVNPDKSUTLJU-UHFFFAOYSA-N
MW550.04 g/mol
LogP4.26
Rot. Bonds5

About 2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 123699450) has the molecular formula C28H24ClN3O5S and a molecular weight of 550.04 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID123699450
Molecular FormulaC28H24ClN3O5S
Molecular Weight550.04 g/mol
Exact Mass549.11
IUPAC Name2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=Cc2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C28H24ClN3O5S/c29-19-5-7-20(8-6-19)38(35,36)32-16-18(21-3-1-2-4-24(21)32)15-26-27(34)22-9-10-25(33)23(28(22)37-26)17-31-13-11-30-12-14-31/h1-10,15-16,30,33H,11-14,17H2
InChIKeyPVMVNPDKSUTLJU-UHFFFAOYSA-N
XLogP4.26
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.04
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 123829725
(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
CID 86681975
6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 71278633
tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 86681964
4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
CID 71278768
3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid
CID 71278518
(2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681924
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493918
(2Z)-2-[(6-amino-1H-indol-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681948
(2Z)-6-hydroxy-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
CID 86682002
(2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
CID 86681997
(2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
CID 86681927

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of 2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (CID 123699450) is 2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for 2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is O=C1C(=Cc2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is PVMVNPDKSUTLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O5S/c29-19-5-7-20(8-6-19)38(35,36)32-16-18(21-3-1-2-4-24(21)32)15-26-27(34)22-9-10-25(33)23(28(22)37-26)17-31-13-11-30-12-14-31/h1-10,15-16,30,33H,11-14,17H2.
What are the key properties of 2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 550.04 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 123699450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).