(4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C28H29N3O6 — CID 6161107

About (4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 6161107) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is (4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 6161107
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: (4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: C=CCN1C(=O)C2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21
• InChI: InChI=1S/C28H29N3O6/c1-4-12-30-20-9-6-5-8-19(20)28(27(30)35)23(25(33)26(34)31(28)14-7-13-29(2)3)24(32)18-10-11-21-22(17-18)37-16-15-36-21/h4-6,8-11,17,32H,1,7,12-16H2,2-3H3/b24-23-
• InChIKey: AOJGNCAVOICNLQ-VHXPQNKSSA-N
• XLogP: 2.52
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	2.52
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'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of (4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 6161107) is (4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

What is the SMILES notation for (4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The canonical SMILES for (4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is C=CCN1C(=O)C2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21.

What is the InChIKey of (4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is AOJGNCAVOICNLQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-4-12-30-20-9-6-5-8-19(20)28(27(30)35)23(25(33)26(34)31(28)14-7-13-29(2)3)24(32)18-10-11-21-22(17-18)37-16-15-36-21/h4-6,8-11,17,32H,1,7,12-16H2,2-3H3/b24-23-.

What are the key properties of (4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

(4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 503.56 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 6161107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).