(1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C31H21NO4 — CID 40979503

About (1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 40979503) has the molecular formula C31H21NO4 and a molecular weight of 471.51 g/mol. Its IUPAC name is (1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 40979503
• Molecular Formula: C31H21NO4
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.15
• IUPAC Name: (1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccccc1)[C@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C31H21NO4/c33-28(20-10-2-1-3-11-20)27-26(24-15-8-18-36-24)31(29(34)21-12-5-6-13-22(21)30(31)35)25-17-16-19-9-4-7-14-23(19)32(25)27/h1-18,25-27H/t25-,26+,27-/m1/s1
• InChIKey: KAEZJONTHIKCKQ-KWXIBIRDSA-N
• XLogP: 5.60
• TPSA: 67.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	5.60
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 (1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 40979503) is (1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)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)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1ccccc1)[C@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12.

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

The InChIKey is KAEZJONTHIKCKQ-KWXIBIRDSA-N. The full InChI is InChI=1S/C31H21NO4/c33-28(20-10-2-1-3-11-20)27-26(24-15-8-18-36-24)31(29(34)21-12-5-6-13-22(21)30(31)35)25-17-16-19-9-4-7-14-23(19)32(25)27/h1-18,25-27H/t25-,26+,27-/m1/s1.

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

(1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 471.51 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 40979503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).