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

C34H24ClNO3 — CID 98188257

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

(1R,2R,3aR)-2-(3-chlorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98188257) has the molecular formula C34H24ClNO3 and a molecular weight of 530.02 g/mol. Its IUPAC name is (1R,2R,3aR)-2-(3-chlorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-2-(3-chlorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98188257
• Molecular Formula: C34H24ClNO3
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.14
• IUPAC Name: (1R,2R,3aR)-2-(3-chlorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: Cc1ccc(C(=O)[C@H]2[C@H](c3cccc(Cl)c3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4ccccc4N23)cc1
• InChI: InChI=1S/C34H24ClNO3/c1-20-13-15-22(16-14-20)31(37)30-29(23-8-6-9-24(35)19-23)34(32(38)25-10-3-4-11-26(25)33(34)39)28-18-17-21-7-2-5-12-27(21)36(28)30/h2-19,28-30H,1H3/t28-,29+,30-/m1/s1
• InChIKey: VYBNDMPRRCKFLN-DYIKCSJPSA-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 (1R,2R,3aR)-2-(3-chlorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-2-(3-chlorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98188257) is (1R,2R,3aR)-2-(3-chlorophenyl)-1-(4-methylbenzoyl)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)-2-(3-chlorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-2-(3-chlorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is Cc1ccc(C(=O)[C@H]2[C@H](c3cccc(Cl)c3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4ccccc4N23)cc1.

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

The InChIKey is VYBNDMPRRCKFLN-DYIKCSJPSA-N. The full InChI is InChI=1S/C34H24ClNO3/c1-20-13-15-22(16-14-20)31(37)30-29(23-8-6-9-24(35)19-23)34(32(38)25-10-3-4-11-26(25)33(34)39)28-18-17-21-7-2-5-12-27(21)36(28)30/h2-19,28-30H,1H3/t28-,29+,30-/m1/s1.

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

(1R,2R,3aR)-2-(3-chlorophenyl)-1-(4-methylbenzoyl)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 (1R,2R,3aR)-2-(3-chlorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98188257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).