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

C28H20BrNO7 — CID 6547369

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

(1S,3aR,6aR)-1-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 6547369) has the molecular formula C28H20BrNO7 and a molecular weight of 562.37 g/mol. Its IUPAC name is (1S,3aR,6aR)-1-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1S,3aR,6aR)-1-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 6547369
• Molecular Formula: C28H20BrNO7
• Molecular Weight: 562.37 g/mol
• Exact Mass: 561.04
• IUPAC Name: (1S,3aR,6aR)-1-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1OC
• InChI: InChI=1S/C28H20BrNO7/c1-35-19-12-11-16(13-20(19)36-2)30-26(33)21-22(27(30)34)28(37-23(21)14-7-9-15(29)10-8-14)24(31)17-5-3-4-6-18(17)25(28)32/h3-13,21-23H,1-2H3/t21-,22+,23-/m1/s1
• InChIKey: WCZCDXNIWJETFO-XPWALMASSA-N
• XLogP: 4.16
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.37
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,3aR,6aR)-1-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1S,3aR,6aR)-1-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 6547369) is (1S,3aR,6aR)-1-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)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,3aR,6aR)-1-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1S,3aR,6aR)-1-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1OC.

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

The InChIKey is WCZCDXNIWJETFO-XPWALMASSA-N. The full InChI is InChI=1S/C28H20BrNO7/c1-35-19-12-11-16(13-20(19)36-2)30-26(33)21-22(27(30)34)28(37-23(21)14-7-9-15(29)10-8-14)24(31)17-5-3-4-6-18(17)25(28)32/h3-13,21-23H,1-2H3/t21-,22+,23-/m1/s1.

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

(1S,3aR,6aR)-1-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 562.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,6aR)-1-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 6547369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).