(3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one

C33H39N3O4S — CID 6239511

About (3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one

(3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one (PubChem CID 6239511) has the molecular formula C33H39N3O4S and a molecular weight of 573.76 g/mol. Its IUPAC name is (3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
• PubChem CID: 6239511
• Molecular Formula: C33H39N3O4S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.27
• IUPAC Name: (3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
• SMILES: CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C4CCCCC4)cc3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
• InChI: InChI=1S/C33H39N3O4S/c1-4-35-32-15-14-29(41(38,39)34-16-18-40-19-17-34)22-30(32)31(33(35)37)21-27-20-23(2)36(24(27)3)28-12-10-26(11-13-28)25-8-6-5-7-9-25/h10-15,20-22,25H,4-9,16-19H2,1-3H3/b31-21-
• InChIKey: CHVKPVZLGIPGLF-YQYKVWLJSA-N
• XLogP: 6.07
• TPSA: 71.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	6.07
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 (3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?

The IUPAC name of (3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one (CID 6239511) is (3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one.

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

The canonical SMILES for (3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one is CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C4CCCCC4)cc3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21.

What is the InChIKey of (3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?

The InChIKey is CHVKPVZLGIPGLF-YQYKVWLJSA-N. The full InChI is InChI=1S/C33H39N3O4S/c1-4-35-32-15-14-29(41(38,39)34-16-18-40-19-17-34)22-30(32)31(33(35)37)21-27-20-23(2)36(24(27)3)28-12-10-26(11-13-28)25-8-6-5-7-9-25/h10-15,20-22,25H,4-9,16-19H2,1-3H3/b31-21-.

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

(3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one has a molecular weight of 573.76 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one is sourced from PubChem (CID 6239511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).