3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one

C30H28ClN3O5S — CID 4979501

About 3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one

3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one (PubChem CID 4979501) has the molecular formula C30H28ClN3O5S and a molecular weight of 578.09 g/mol. Its IUPAC name is 3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one.

Molecular Properties

• Compound Name: 3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
• PubChem CID: 4979501
• Molecular Formula: C30H28ClN3O5S
• Molecular Weight: 578.09 g/mol
• Exact Mass: 577.14
• IUPAC Name: 3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
• SMILES: CN1C(=O)C(=Cc2cn(CCOc3ccccc3Cl)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21
• InChI: InChI=1S/C30H28ClN3O5S/c1-32-27-11-10-22(40(36,37)34-13-15-38-16-14-34)19-24(27)25(30(32)35)18-21-20-33(28-8-4-2-6-23(21)28)12-17-39-29-9-5-3-7-26(29)31/h2-11,18-20H,12-17H2,1H3
• InChIKey: OKNFQBAHVDSWMY-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 81.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.09
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?

The IUPAC name of 3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one (CID 4979501) is 3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one.

What is the SMILES notation for 3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?

The canonical SMILES for 3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one is CN1C(=O)C(=Cc2cn(CCOc3ccccc3Cl)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21.

What is the InChIKey of 3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?

The InChIKey is OKNFQBAHVDSWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O5S/c1-32-27-11-10-22(40(36,37)34-13-15-38-16-14-34)19-24(27)25(30(32)35)18-21-20-33(28-8-4-2-6-23(21)28)12-17-39-29-9-5-3-7-26(29)31/h2-11,18-20H,12-17H2,1H3.

What are the key properties of 3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?

3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one has a molecular weight of 578.09 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one is sourced from PubChem (CID 4979501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).