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

C26H15ClINO5 — CID 98108969

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

(1R,3aR,6aR)-1-(4-chlorophenyl)-5-(4-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98108969) has the molecular formula C26H15ClINO5 and a molecular weight of 583.77 g/mol. Its IUPAC name is (1R,3aR,6aR)-1-(4-chlorophenyl)-5-(4-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aR,6aR)-1-(4-chlorophenyl)-5-(4-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 98108969
• Molecular Formula: C26H15ClINO5
• Molecular Weight: 583.77 g/mol
• Exact Mass: 582.97
• IUPAC Name: (1R,3aR,6aR)-1-(4-chlorophenyl)-5-(4-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(I)cc1)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C26H15ClINO5/c27-14-7-5-13(6-8-14)21-19-20(25(33)29(24(19)32)16-11-9-15(28)10-12-16)26(34-21)22(30)17-3-1-2-4-18(17)23(26)31/h1-12,19-21H/t19-,20+,21+/m1/s1
• InChIKey: IEBQUBUMHBYULD-HKBOAZHASA-N
• XLogP: 4.64
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	4.64
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,3aR,6aR)-1-(4-chlorophenyl)-5-(4-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1R,3aR,6aR)-1-(4-chlorophenyl)-5-(4-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98108969) is (1R,3aR,6aR)-1-(4-chlorophenyl)-5-(4-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,3aR,6aR)-1-(4-chlorophenyl)-5-(4-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1R,3aR,6aR)-1-(4-chlorophenyl)-5-(4-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(I)cc1)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O.

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

The InChIKey is IEBQUBUMHBYULD-HKBOAZHASA-N. The full InChI is InChI=1S/C26H15ClINO5/c27-14-7-5-13(6-8-14)21-19-20(25(33)29(24(19)32)16-11-9-15(28)10-12-16)26(34-21)22(30)17-3-1-2-4-18(17)23(26)31/h1-12,19-21H/t19-,20+,21+/m1/s1.

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

(1R,3aR,6aR)-1-(4-chlorophenyl)-5-(4-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 583.77 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,6aR)-1-(4-chlorophenyl)-5-(4-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98108969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).