4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid

C31H29N3O7S — CID 71278768

About 4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid

4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 71278768) has the molecular formula C31H29N3O7S and a molecular weight of 587.65 g/mol. Its IUPAC name is 4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 71278768
• Molecular Formula: C31H29N3O7S
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.17
• IUPAC Name: 4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
• SMILES: COc1ccc2c(c1CN1CCN(C(=O)O)CC1)OC(=Cc1cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc13)C2=O
• InChI: InChI=1S/C31H29N3O7S/c1-20-7-9-22(10-8-20)42(38,39)34-18-21(23-5-3-4-6-26(23)34)17-28-29(35)24-11-12-27(40-2)25(30(24)41-28)19-32-13-15-33(16-14-32)31(36)37/h3-12,17-18H,13-16,19H2,1-2H3,(H,36,37)
• InChIKey: YDXJVEFPTCOZKS-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 118.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid (CID 71278768) is 4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid is COc1ccc2c(c1CN1CCN(C(=O)O)CC1)OC(=Cc1cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc13)C2=O.

What is the InChIKey of 4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid?

The InChIKey is YDXJVEFPTCOZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O7S/c1-20-7-9-22(10-8-20)42(38,39)34-18-21(23-5-3-4-6-26(23)34)17-28-29(35)24-11-12-27(40-2)25(30(24)41-28)19-32-13-15-33(16-14-32)31(36)37/h3-12,17-18H,13-16,19H2,1-2H3,(H,36,37).

What are the key properties of 4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid?

4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 587.65 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 71278768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).