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

C30H29N3O5S — CID 71278633

IUPAC6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
SMILESCOc1ccc2c(c1CN1CCNCC1)OC(=Cc1cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc13)C2=O
InChIInChI=1S/C30H29N3O5S/c1-20-7-9-22(10-8-20)39(35,36)33-18-21(23-5-3-4-6-26(23)33)17-28-29(34)24-11-12-27(37-2)25(30(24)38-28)19-32-15-13-31-14-16-32/h3-12,17-18,31H,13-16,19H2,1-2H3
InChIKeyJPGKSZKMIUDHHH-UHFFFAOYSA-N
MW543.65 g/mol
LogP4.22
Rot. Bonds6

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

6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 71278633) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID71278633
Molecular FormulaC30H29N3O5S
Molecular Weight543.65 g/mol
Exact Mass543.18
IUPAC Name6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
SMILESCOc1ccc2c(c1CN1CCNCC1)OC(=Cc1cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc13)C2=O
InChIInChI=1S/C30H29N3O5S/c1-20-7-9-22(10-8-20)39(35,36)33-18-21(23-5-3-4-6-26(23)33)17-28-29(34)24-11-12-27(37-2)25(30(24)38-28)19-32-15-13-31-14-16-32/h3-12,17-18,31H,13-16,19H2,1-2H3
InChIKeyJPGKSZKMIUDHHH-UHFFFAOYSA-N
XLogP4.22
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
CID 71278768
2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 123699450
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
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
1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
CID 175183696
3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole
CID 56834609
1-(4-methoxyphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole
CID 66852331
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690
(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)-2-[(1-ethylindol-3-yl)methylidene]-6-[(2-methoxyphenyl)methoxy]-7-methyl-1-benzofuran-3-one
CID 35494026
3-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole
CID 66853251

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of 6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (CID 71278633) is 6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for 6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for 6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is COc1ccc2c(c1CN1CCNCC1)OC(=Cc1cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc13)C2=O.
What is the InChIKey of 6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is JPGKSZKMIUDHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-20-7-9-22(10-8-20)39(35,36)33-18-21(23-5-3-4-6-26(23)33)17-28-29(34)24-11-12-27(37-2)25(30(24)38-28)19-32-15-13-31-14-16-32/h3-12,17-18,31H,13-16,19H2,1-2H3.
What are the key properties of 6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 543.65 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 71278633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).