[(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate

C35H25NO5 — CID 95371387

About [(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate

[(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate (PubChem CID 95371387) has the molecular formula C35H25NO5 and a molecular weight of 539.59 g/mol. Its IUPAC name is [(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate
• PubChem CID: 95371387
• Molecular Formula: C35H25NO5
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.17
• IUPAC Name: [(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate
• SMILES: CC(=O)Oc1cccc2c1N1[C@@H](C=C2)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccccc2)[C@@H]1C(=O)c1ccccc1
• InChI: InChI=1S/C35H25NO5/c1-21(37)41-27-18-10-15-23-19-20-28-35(33(39)25-16-8-9-17-26(25)34(35)40)29(22-11-4-2-5-12-22)31(36(28)30(23)27)32(38)24-13-6-3-7-14-24/h2-20,28-29,31H,1H3/t28-,29-,31+/m0/s1
• InChIKey: YXUDLUCABYSHGV-GSBZAIBZSA-N
• XLogP: 5.93
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate?

The IUPAC name of [(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate (CID 95371387) is [(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate.

What is the SMILES notation for [(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate?

The canonical SMILES for [(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate is CC(=O)Oc1cccc2c1N1[C@@H](C=C2)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccccc2)[C@@H]1C(=O)c1ccccc1.

What is the InChIKey of [(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate?

The InChIKey is YXUDLUCABYSHGV-GSBZAIBZSA-N. The full InChI is InChI=1S/C35H25NO5/c1-21(37)41-27-18-10-15-23-19-20-28-35(33(39)25-16-8-9-17-26(25)34(35)40)29(22-11-4-2-5-12-22)31(36(28)30(23)27)32(38)24-13-6-3-7-14-24/h2-20,28-29,31H,1H3/t28-,29-,31+/m0/s1.

What are the key properties of [(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate?

[(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate has a molecular weight of 539.59 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aS)-1-benzoyl-1',3'-dioxo-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate is sourced from PubChem (CID 95371387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).