(1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C33H20Cl3NO3 — CID 124801274

About (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 124801274) has the molecular formula C33H20Cl3NO3 and a molecular weight of 584.89 g/mol. Its IUPAC name is (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 124801274
• Molecular Formula: C33H20Cl3NO3
• Molecular Weight: 584.89 g/mol
• Exact Mass: 583.05
• IUPAC Name: (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C33H20Cl3NO3/c34-20-12-9-19(10-13-20)30(38)29-28(24-15-14-21(35)17-25(24)36)33(31(39)22-6-2-3-7-23(22)32(33)40)27-16-11-18-5-1-4-8-26(18)37(27)29/h1-17,27-29H/t27-,28-,29+/m1/s1
• InChIKey: ROFCLPXSOPJSPU-NLDZOOGBSA-N
• XLogP: 7.96
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.89
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 124801274) is (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12.

What is the InChIKey of (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is ROFCLPXSOPJSPU-NLDZOOGBSA-N. The full InChI is InChI=1S/C33H20Cl3NO3/c34-20-12-9-19(10-13-20)30(38)29-28(24-15-14-21(35)17-25(24)36)33(31(39)22-6-2-3-7-23(22)32(33)40)27-16-11-18-5-1-4-8-26(18)37(27)29/h1-17,27-29H/t27-,28-,29+/m1/s1.

What are the key properties of (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 584.89 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2,4-dichlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 124801274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).