(1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C34H24N2O5 — CID 124894402

About (1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 124894402) has the molecular formula C34H24N2O5 and a molecular weight of 540.58 g/mol. Its IUPAC name is (1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 124894402
• Molecular Formula: C34H24N2O5
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.17
• IUPAC Name: (1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)C3(C(=O)c4ccccc4C3=O)[C@H]1C=C2
• InChI: InChI=1S/C34H24N2O5/c1-20-14-15-21-16-17-28-34(32(38)25-12-5-6-13-26(25)33(34)39)29(23-10-7-11-24(19-23)36(40)41)30(35(28)27(21)18-20)31(37)22-8-3-2-4-9-22/h2-19,28-30H,1H3/t28-,29+,30+/m1/s1
• InChIKey: JKWJQEPLJUSXHM-NGDRWEMDSA-N
• XLogP: 6.22
• TPSA: 97.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	6.22
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 124894402) is (1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[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-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)C3(C(=O)c4ccccc4C3=O)[C@H]1C=C2.

What is the InChIKey of (1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is JKWJQEPLJUSXHM-NGDRWEMDSA-N. The full InChI is InChI=1S/C34H24N2O5/c1-20-14-15-21-16-17-28-34(32(38)25-12-5-6-13-26(25)33(34)39)29(23-10-7-11-24(19-23)36(40)41)30(35(28)27(21)18-20)31(37)22-8-3-2-4-9-22/h2-19,28-30H,1H3/t28-,29+,30+/m1/s1.

What are the key properties of (1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 540.58 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 124894402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).