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

C28H31N3O6 — CID 98328903

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

(3S,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 98328903) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is (3S,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (3S,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 98328903
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: (3S,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21
• InChI: InChI=1S/C28H31N3O6/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/h5-6,8-11,17,32H,4,7,12-16H2,1-3H3/b24-23-/t28-/m0/s1
• InChIKey: NARIUWSAIXKOCF-PWBNPAGMSA-N
• XLogP: 2.74
• 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	505.57
LogP ≤ 5	2.74
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 98328903) is (3S,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

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

The canonical SMILES for (3S,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21.

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

The InChIKey is NARIUWSAIXKOCF-PWBNPAGMSA-N. The full InChI is InChI=1S/C28H31N3O6/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/h5-6,8-11,17,32H,4,7,12-16H2,1-3H3/b24-23-/t28-/m0/s1.

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

(3S,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 505.57 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 98328903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).