3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one

C31H31N3O4S — CID 4979872

About 3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one

3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one (PubChem CID 4979872) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one.

Molecular Properties

• Compound Name: 3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
• PubChem CID: 4979872
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: 3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
• SMILES: CCN1C(=O)C(=Cc2cc(C)n(-c3cccc4ccccc34)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
• InChI: InChI=1S/C31H31N3O4S/c1-4-33-29-13-12-25(39(36,37)32-14-16-38-17-15-32)20-27(29)28(31(33)35)19-24-18-21(2)34(22(24)3)30-11-7-9-23-8-5-6-10-26(23)30/h5-13,18-20H,4,14-17H2,1-3H3
• InChIKey: BQCJLFIIMHWZSJ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 71.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?

The IUPAC name of 3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one (CID 4979872) is 3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one.

What is the SMILES notation for 3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?

The canonical SMILES for 3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one is CCN1C(=O)C(=Cc2cc(C)n(-c3cccc4ccccc34)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21.

What is the InChIKey of 3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?

The InChIKey is BQCJLFIIMHWZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-4-33-29-13-12-25(39(36,37)32-14-16-38-17-15-32)20-27(29)28(31(33)35)19-24-18-21(2)34(22(24)3)30-11-7-9-23-8-5-6-10-26(23)30/h5-13,18-20H,4,14-17H2,1-3H3.

What are the key properties of 3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?

3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one has a molecular weight of 541.67 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one is sourced from PubChem (CID 4979872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).