(1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C32H22N2O3 — CID 92967057

About (1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 92967057) has the molecular formula C32H22N2O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is (1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 92967057
• Molecular Formula: C32H22N2O3
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.16
• IUPAC Name: (1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccccc1)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C32H22N2O3/c35-29(21-10-2-1-3-11-21)28-27(22-12-8-18-33-19-22)32(30(36)23-13-5-6-14-24(23)31(32)37)26-17-16-20-9-4-7-15-25(20)34(26)28/h1-19,26-28H/t26-,27+,28+/m1/s1
• InChIKey: RGSOCVRCBMLVOG-PKTNWEFCSA-N
• XLogP: 5.40
• TPSA: 67.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 92967057) is (1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[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-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1ccccc1)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12.

What is the InChIKey of (1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is RGSOCVRCBMLVOG-PKTNWEFCSA-N. The full InChI is InChI=1S/C32H22N2O3/c35-29(21-10-2-1-3-11-21)28-27(22-12-8-18-33-19-22)32(30(36)23-13-5-6-14-24(23)31(32)37)26-17-16-20-9-4-7-15-25(20)34(26)28/h1-19,26-28H/t26-,27+,28+/m1/s1.

What are the key properties of (1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 482.54 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 92967057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).