(4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C27H29N3O8S — CID 18820915

About (4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 18820915) has the molecular formula C27H29N3O8S and a molecular weight of 555.61 g/mol. Its IUPAC name is (4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 18820915
• Molecular Formula: C27H29N3O8S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.17
• IUPAC Name: (4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CCN1C(=O)C2(/C(=C(/O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C(=O)C(=O)N2CCOC)c2ccccc21
• InChI: InChI=1S/C27H29N3O8S/c1-3-29-21-10-5-4-9-20(21)27(26(29)34)22(24(32)25(33)30(27)13-14-37-2)23(31)18-7-6-8-19(17-18)39(35,36)28-11-15-38-16-12-28/h4-10,17,31H,3,11-16H2,1-2H3/b23-22+
• InChIKey: XWTCWGUTQBEWKP-GHVJWSGMSA-N
• XLogP: 1.30
• TPSA: 133.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of (4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 18820915) is (4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

What is the SMILES notation for (4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The canonical SMILES for (4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCN1C(=O)C2(/C(=C(/O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C(=O)C(=O)N2CCOC)c2ccccc21.

What is the InChIKey of (4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is XWTCWGUTQBEWKP-GHVJWSGMSA-N. The full InChI is InChI=1S/C27H29N3O8S/c1-3-29-21-10-5-4-9-20(21)27(26(29)34)22(24(32)25(33)30(27)13-14-37-2)23(31)18-7-6-8-19(17-18)39(35,36)28-11-15-38-16-12-28/h4-10,17,31H,3,11-16H2,1-2H3/b23-22+.

What are the key properties of (4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

(4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 555.61 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 18820915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).