1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C34H24ClNO3 — CID 4896757

About 1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 4896757) has the molecular formula C34H24ClNO3 and a molecular weight of 530.02 g/mol. Its IUPAC name is 1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 4896757
• Molecular Formula: C34H24ClNO3
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.14
• IUPAC Name: 1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: Cc1ccc(C2C(C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=CC3C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C34H24ClNO3/c1-20-11-13-21(14-12-20)29-30(31(37)22-7-3-2-4-8-22)36-27-17-16-24(35)19-23(27)15-18-28(36)34(29)32(38)25-9-5-6-10-26(25)33(34)39/h2-19,28-30H,1H3
• InChIKey: MRKWHCQSCDWGAB-UHFFFAOYSA-N
• XLogP: 6.96
• 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	530.02
LogP ≤ 5	6.96
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 1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of 1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 4896757) is 1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for 1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for 1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is Cc1ccc(C2C(C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=CC3C23C(=O)c2ccccc2C3=O)cc1.

What is the InChIKey of 1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is MRKWHCQSCDWGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClNO3/c1-20-11-13-21(14-12-20)29-30(31(37)22-7-3-2-4-8-22)36-27-17-16-24(35)19-23(27)15-18-28(36)34(29)32(38)25-9-5-6-10-26(25)33(34)39/h2-19,28-30H,1H3.

What are the key properties of 1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 530.02 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 4896757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).