(4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C29H31N3O7S — CID 18820987

About (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 18820987) has the molecular formula C29H31N3O7S and a molecular weight of 565.65 g/mol. Its IUPAC name is (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 18820987
• Molecular Formula: C29H31N3O7S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.19
• IUPAC Name: (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: C=CCN1C(=O)C2(/C(=C(/O)c3cccc(S(=O)(=O)N4CCCCC4)c3)C(=O)C(=O)N2CCOC)c2ccccc21
• InChI: InChI=1S/C29H31N3O7S/c1-3-14-31-23-13-6-5-12-22(23)29(28(31)36)24(26(34)27(35)32(29)17-18-39-2)25(33)20-10-9-11-21(19-20)40(37,38)30-15-7-4-8-16-30/h3,5-6,9-13,19,33H,1,4,7-8,14-18H2,2H3/b25-24+
• InChIKey: ANDONJWCYJRYDM-OCOZRVBESA-N
• XLogP: 2.62
• TPSA: 124.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 18820987) is (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

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

The canonical SMILES for (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is C=CCN1C(=O)C2(/C(=C(/O)c3cccc(S(=O)(=O)N4CCCCC4)c3)C(=O)C(=O)N2CCOC)c2ccccc21.

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

The InChIKey is ANDONJWCYJRYDM-OCOZRVBESA-N. The full InChI is InChI=1S/C29H31N3O7S/c1-3-14-31-23-13-6-5-12-22(23)29(28(31)36)24(26(34)27(35)32(29)17-18-39-2)25(33)20-10-9-11-21(19-20)40(37,38)30-15-7-4-8-16-30/h3,5-6,9-13,19,33H,1,4,7-8,14-18H2,2H3/b25-24+.

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

(4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 565.65 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 18820987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).