(4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C30H27N3O6 — CID 18821011

About (4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 18821011) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is (4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 18821011
• Molecular Formula: C30H27N3O6
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.19
• IUPAC Name: (4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CCCCN1C(=O)C2(/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c2ccccc21
• InChI: InChI=1S/C30H27N3O6/c1-2-3-13-32-22-9-5-4-8-21(22)30(29(32)37)25(26(34)20-10-11-23-24(16-20)39-15-14-38-23)27(35)28(36)33(30)18-19-7-6-12-31-17-19/h4-12,16-17,34H,2-3,13-15,18H2,1H3/b26-25+
• InChIKey: DKBMLMJYDUSPCI-OCEACIFDSA-N
• XLogP: 3.78
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	3.78
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 (4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of (4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 18821011) is (4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

What is the SMILES notation for (4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The canonical SMILES for (4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCCN1C(=O)C2(/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c2ccccc21.

What is the InChIKey of (4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is DKBMLMJYDUSPCI-OCEACIFDSA-N. The full InChI is InChI=1S/C30H27N3O6/c1-2-3-13-32-22-9-5-4-8-21(22)30(29(32)37)25(26(34)20-10-11-23-24(16-20)39-15-14-38-23)27(35)28(36)33(30)18-19-7-6-12-31-17-19/h4-12,16-17,34H,2-3,13-15,18H2,1H3/b26-25+.

What are the key properties of (4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

(4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 525.56 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 18821011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).