1-(2-chlorobenzoyl)-2-(3-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C33H21Cl2NO3 — CID 4892317

About 1-(2-chlorobenzoyl)-2-(3-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

1-(2-chlorobenzoyl)-2-(3-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 4892317) has the molecular formula C33H21Cl2NO3 and a molecular weight of 550.44 g/mol. Its IUPAC name is 1-(2-chlorobenzoyl)-2-(3-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 1-(2-chlorobenzoyl)-2-(3-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 4892317
• Molecular Formula: C33H21Cl2NO3
• Molecular Weight: 550.44 g/mol
• Exact Mass: 549.09
• IUPAC Name: 1-(2-chlorobenzoyl)-2-(3-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccccc1Cl)C1C(c2cccc(Cl)c2)C2(C(=O)c3ccccc3C2=O)C2C=Cc3ccccc3N12
• InChI: InChI=1S/C33H21Cl2NO3/c34-21-10-7-9-20(18-21)28-29(30(37)24-13-4-5-14-25(24)35)36-26-15-6-1-8-19(26)16-17-27(36)33(28)31(38)22-11-2-3-12-23(22)32(33)39/h1-18,27-29H
• InChIKey: HUYDVBWGAUHZOX-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.44
LogP ≤ 5	7.31
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 1-(2-chlorobenzoyl)-2-(3-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of 1-(2-chlorobenzoyl)-2-(3-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 4892317) is 1-(2-chlorobenzoyl)-2-(3-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for 1-(2-chlorobenzoyl)-2-(3-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1ccccc1Cl)C1C(c2cccc(Cl)c2)C2(C(=O)c3ccccc3C2=O)C2C=Cc3ccccc3N12.

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

The InChIKey is HUYDVBWGAUHZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21Cl2NO3/c34-21-10-7-9-20(18-21)28-29(30(37)24-13-4-5-14-25(24)35)36-26-15-6-1-8-19(26)16-17-27(36)33(28)31(38)22-11-2-3-12-23(22)32(33)39/h1-18,27-29H.

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

1-(2-chlorobenzoyl)-2-(3-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 550.44 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorobenzoyl)-2-(3-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 4892317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).