(1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C28H20INO5 — CID 124792183

About (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 124792183) has the molecular formula C28H20INO5 and a molecular weight of 577.37 g/mol. Its IUPAC name is (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 124792183
• Molecular Formula: C28H20INO5
• Molecular Weight: 577.37 g/mol
• Exact Mass: 577.04
• IUPAC Name: (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(I)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(C)c1
• InChI: InChI=1S/C28H20INO5/c1-14-10-11-20(15(2)12-14)30-26(33)21-22(27(30)34)28(35-23(21)16-6-5-7-17(29)13-16)24(31)18-8-3-4-9-19(18)25(28)32/h3-13,21-23H,1-2H3/t21-,22+,23-/m0/s1
• InChIKey: AOGZLNKAPQFABO-ZRBLBEILSA-N
• XLogP: 4.60
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.37
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 124792183) is (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(I)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(C)c1.

What is the InChIKey of (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The InChIKey is AOGZLNKAPQFABO-ZRBLBEILSA-N. The full InChI is InChI=1S/C28H20INO5/c1-14-10-11-20(15(2)12-14)30-26(33)21-22(27(30)34)28(35-23(21)16-6-5-7-17(29)13-16)24(31)18-8-3-4-9-19(18)25(28)32/h3-13,21-23H,1-2H3/t21-,22+,23-/m0/s1.

What are the key properties of (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

(1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 577.37 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 124792183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).