(1S,3aS,6aS)-1-(4-bromophenyl)-5-(3,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C26H14BrCl2NO5 — CID 98339722

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

(1S,3aS,6aS)-1-(4-bromophenyl)-5-(3,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98339722) has the molecular formula C26H14BrCl2NO5 and a molecular weight of 571.21 g/mol. Its IUPAC name is (1S,3aS,6aS)-1-(4-bromophenyl)-5-(3,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1S,3aS,6aS)-1-(4-bromophenyl)-5-(3,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 98339722
• Molecular Formula: C26H14BrCl2NO5
• Molecular Weight: 571.21 g/mol
• Exact Mass: 568.94
• IUPAC Name: (1S,3aS,6aS)-1-(4-bromophenyl)-5-(3,5-dichlorophenyl)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](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C26H14BrCl2NO5/c27-13-7-5-12(6-8-13)21-19-20(25(34)30(24(19)33)16-10-14(28)9-15(29)11-16)26(35-21)22(31)17-3-1-2-4-18(17)23(26)32/h1-11,19-21H/t19-,20+,21+/m0/s1
• InChIKey: IXRJLJURFXLQJX-PWRODBHTSA-N
• XLogP: 5.45
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.21
LogP ≤ 5	5.45
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,3aS,6aS)-1-(4-bromophenyl)-5-(3,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98339722) is (1S,3aS,6aS)-1-(4-bromophenyl)-5-(3,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

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

The canonical SMILES for (1S,3aS,6aS)-1-(4-bromophenyl)-5-(3,5-dichlorophenyl)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](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1.

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

The InChIKey is IXRJLJURFXLQJX-PWRODBHTSA-N. The full InChI is InChI=1S/C26H14BrCl2NO5/c27-13-7-5-12(6-8-13)21-19-20(25(34)30(24(19)33)16-10-14(28)9-15(29)11-16)26(35-21)22(31)17-3-1-2-4-18(17)23(26)32/h1-11,19-21H/t19-,20+,21+/m0/s1.

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

(1S,3aS,6aS)-1-(4-bromophenyl)-5-(3,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 571.21 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,6aS)-1-(4-bromophenyl)-5-(3,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98339722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).