(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C28H28N2O7 — CID 41036412

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

(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 41036412) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 41036412
• Molecular Formula: C28H28N2O7
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.19
• IUPAC Name: (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-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)N2C[C@@H]2CCCO2)c2ccccc21
• InChI: InChI=1S/C28H28N2O7/c1-2-11-29-20-8-4-3-7-19(20)28(27(29)34)23(25(32)26(33)30(28)16-18-6-5-12-35-18)24(31)17-9-10-21-22(15-17)37-14-13-36-21/h3-4,7-10,15,18,31H,2,5-6,11-14,16H2,1H3/t18-,28+/m0/s1
• InChIKey: WDRGODIXEQAUIA-XDBZFTIUSA-N
• XLogP: 2.97
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	2.97
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 (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 41036412) is (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

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

The canonical SMILES for (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-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)N2C[C@@H]2CCCO2)c2ccccc21.

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

The InChIKey is WDRGODIXEQAUIA-XDBZFTIUSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-2-11-29-20-8-4-3-7-19(20)28(27(29)34)23(25(32)26(33)30(28)16-18-6-5-12-35-18)24(31)17-9-10-21-22(15-17)37-14-13-36-21/h3-4,7-10,15,18,31H,2,5-6,11-14,16H2,1H3/t18-,28+/m0/s1.

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

(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 504.54 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 41036412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).