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

C28H23Cl2N3O5S — CID 123829725

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

2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 123829725) has the molecular formula C28H23Cl2N3O5S and a molecular weight of 584.48 g/mol. Its IUPAC name is 2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

• Compound Name: 2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
• PubChem CID: 123829725
• Molecular Formula: C28H23Cl2N3O5S
• Molecular Weight: 584.48 g/mol
• Exact Mass: 583.07
• IUPAC Name: 2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
• SMILES: O=C1C(=Cc2cn(S(=O)(=O)c3c(Cl)cccc3Cl)c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1
• InChI: InChI=1S/C28H23Cl2N3O5S/c29-21-5-3-6-22(30)28(21)39(36,37)33-15-17(18-4-1-2-7-23(18)33)14-25-26(35)19-8-9-24(34)20(27(19)38-25)16-32-12-10-31-11-13-32/h1-9,14-15,31,34H,10-13,16H2
• InChIKey: QRSNEVQVHOABTG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.48
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?

The IUPAC name of 2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (CID 123829725) is 2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.

What is the SMILES notation for 2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?

The canonical SMILES for 2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is O=C1C(=Cc2cn(S(=O)(=O)c3c(Cl)cccc3Cl)c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1.

What is the InChIKey of 2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?

The InChIKey is QRSNEVQVHOABTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O5S/c29-21-5-3-6-22(30)28(21)39(36,37)33-15-17(18-4-1-2-7-23(18)33)14-25-26(35)19-8-9-24(34)20(27(19)38-25)16-32-12-10-31-11-13-32/h1-9,14-15,31,34H,10-13,16H2.

What are the key properties of 2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?

2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 584.48 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 123829725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).