(1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C34H24BrNO4 — CID 6565231

About (1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 6565231) has the molecular formula C34H24BrNO4 and a molecular weight of 590.47 g/mol. Its IUPAC name is (1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 6565231
• Molecular Formula: C34H24BrNO4
• Molecular Weight: 590.47 g/mol
• Exact Mass: 589.09
• IUPAC Name: (1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1
• InChI: InChI=1S/C34H24BrNO4/c1-40-24-11-7-10-22(19-24)29-30(31(37)20-8-3-2-4-9-20)36-27-16-15-23(35)18-21(27)14-17-28(36)34(29)32(38)25-12-5-6-13-26(25)33(34)39/h2-19,28-30H,1H3/t28-,29+,30-/m1/s1
• InChIKey: WLJXMGCCAKOXMH-DYIKCSJPSA-N
• XLogP: 6.77
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.47
LogP ≤ 5	6.77
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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 6565231) is (1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1.

What is the InChIKey of (1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is WLJXMGCCAKOXMH-DYIKCSJPSA-N. The full InChI is InChI=1S/C34H24BrNO4/c1-40-24-11-7-10-22(19-24)29-30(31(37)20-8-3-2-4-9-20)36-27-16-15-23(35)18-21(27)14-17-28(36)34(29)32(38)25-12-5-6-13-26(25)33(34)39/h2-19,28-30H,1H3/t28-,29+,30-/m1/s1.

What are the key properties of (1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 590.47 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-1-benzoyl-7-bromo-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 6565231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).