(1S,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C31H26ClNO3 — CID 2048146

About (1S,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 2048146) has the molecular formula C31H26ClNO3 and a molecular weight of 496.01 g/mol. Its IUPAC name is (1S,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 2048146
• Molecular Formula: C31H26ClNO3
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.16
• IUPAC Name: (1S,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C31H26ClNO3/c1-30(2,3)29(36)26-25(19-12-15-20(32)16-13-19)31(27(34)21-9-5-6-10-22(21)28(31)35)24-17-14-18-8-4-7-11-23(18)33(24)26/h4-17,24-26H,1-3H3/t24-,25+,26-/m0/s1
• InChIKey: XHKPDCUZMCTPBC-NXCFDTQHSA-N
• XLogP: 6.39
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	6.39
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,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 2048146) is (1S,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12.

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

The InChIKey is XHKPDCUZMCTPBC-NXCFDTQHSA-N. The full InChI is InChI=1S/C31H26ClNO3/c1-30(2,3)29(36)26-25(19-12-15-20(32)16-13-19)31(27(34)21-9-5-6-10-22(21)28(31)35)24-17-14-18-8-4-7-11-23(18)33(24)26/h4-17,24-26H,1-3H3/t24-,25+,26-/m0/s1.

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

(1S,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 496.01 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 2048146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).