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

C27H18BrNO5 — CID 6968433

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

(1R,3aS,6aS)-1-(4-bromophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 6968433) has the molecular formula C27H18BrNO5 and a molecular weight of 516.35 g/mol. Its IUPAC name is (1R,3aS,6aS)-1-(4-bromophenyl)-5-(4-methylphenyl)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)-1-(4-bromophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 6968433
• Molecular Formula: C27H18BrNO5
• Molecular Weight: 516.35 g/mol
• Exact Mass: 515.04
• IUPAC Name: (1R,3aS,6aS)-1-(4-bromophenyl)-5-(4-methylphenyl)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](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
• InChI: InChI=1S/C27H18BrNO5/c1-14-6-12-17(13-7-14)29-25(32)20-21(26(29)33)27(34-22(20)15-8-10-16(28)11-9-15)23(30)18-4-2-3-5-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21+,22-/m0/s1
• InChIKey: VUAMWUGAEXTRGG-BDTNDASRSA-N
• XLogP: 4.45
• 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	516.35
LogP ≤ 5	4.45
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 (1R,3aS,6aS)-1-(4-bromophenyl)-5-(4-methylphenyl)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)-1-(4-bromophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 6968433) is (1R,3aS,6aS)-1-(4-bromophenyl)-5-(4-methylphenyl)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)-1-(4-bromophenyl)-5-(4-methylphenyl)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)-1-(4-bromophenyl)-5-(4-methylphenyl)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](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1.

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

The InChIKey is VUAMWUGAEXTRGG-BDTNDASRSA-N. The full InChI is InChI=1S/C27H18BrNO5/c1-14-6-12-17(13-7-14)29-25(32)20-21(26(29)33)27(34-22(20)15-8-10-16(28)11-9-15)23(30)18-4-2-3-5-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21+,22-/m0/s1.

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

(1R,3aS,6aS)-1-(4-bromophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 516.35 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,6aS)-1-(4-bromophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 6968433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).