(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C30H33N3O6 — CID 31614614

About (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 31614614) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 31614614
• Molecular Formula: C30H33N3O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: C=CCN1C(=O)[C@@]2(C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21
• InChI: InChI=1S/C30H33N3O6/c1-3-14-32-24-9-6-5-8-23(24)30(29(32)37)25(26(34)21-10-12-22(13-11-21)39-4-2)27(35)28(36)33(30)16-7-15-31-17-19-38-20-18-31/h3,5-6,8-13,34H,1,4,7,14-20H2,2H3/t30-/m0/s1
• InChIKey: JMRHOLDBEDHFMS-PMERELPUSA-N
• XLogP: 2.92
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.92
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 (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 31614614) is (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

What is the SMILES notation for (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The canonical SMILES for (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is C=CCN1C(=O)[C@@]2(C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21.

What is the InChIKey of (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is JMRHOLDBEDHFMS-PMERELPUSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-3-14-32-24-9-6-5-8-23(24)30(29(32)37)25(26(34)21-10-12-22(13-11-21)39-4-2)27(35)28(36)33(30)16-7-15-31-17-19-38-20-18-31/h3,5-6,8-13,34H,1,4,7,14-20H2,2H3/t30-/m0/s1.

What are the key properties of (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 531.61 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 31614614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).