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

C29H25N3O6 — CID 5170469

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

4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-propyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 5170469) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is 4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-propyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: 4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-propyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 5170469
• Molecular Formula: C29H25N3O6
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.17
• IUPAC Name: 4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-propyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CCCN1C(=O)C2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c2ccccc21
• InChI: InChI=1S/C29H25N3O6/c1-2-12-31-21-8-4-3-7-20(21)29(28(31)36)24(25(33)19-9-10-22-23(15-19)38-14-13-37-22)26(34)27(35)32(29)17-18-6-5-11-30-16-18/h3-11,15-16,33H,2,12-14,17H2,1H3
• InChIKey: UXXCZVDEHFFNNH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	3.39
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'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-propyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of 4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-propyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 5170469) is 4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-propyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

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

The canonical SMILES for 4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-propyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCN1C(=O)C2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c2ccccc21.

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

The InChIKey is UXXCZVDEHFFNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-2-12-31-21-8-4-3-7-20(21)29(28(31)36)24(25(33)19-9-10-22-23(15-19)38-14-13-37-22)26(34)27(35)32(29)17-18-6-5-11-30-16-18/h3-11,15-16,33H,2,12-14,17H2,1H3.

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

4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-propyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 511.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-propyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 5170469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).