(1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H27NO4 — CID 92507256

About (1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 92507256) has the molecular formula C35H27NO4 and a molecular weight of 525.60 g/mol. Its IUPAC name is (1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 92507256
• Molecular Formula: C35H27NO4
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.19
• IUPAC Name: (1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C35H27NO4/c1-2-40-28-19-11-9-17-26(28)30-31(32(37)23-13-4-3-5-14-23)36-27-18-10-6-12-22(27)20-21-29(36)35(30)33(38)24-15-7-8-16-25(24)34(35)39/h3-21,29-31H,2H2,1H3/t29-,30+,31+/m0/s1
• InChIKey: CAFMMSRTIRABLN-OJDZSJEKSA-N
• XLogP: 6.40
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	6.40
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 (1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 92507256) is (1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O.

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

The InChIKey is CAFMMSRTIRABLN-OJDZSJEKSA-N. The full InChI is InChI=1S/C35H27NO4/c1-2-40-28-19-11-9-17-26(28)30-31(32(37)23-13-4-3-5-14-23)36-27-18-10-6-12-22(27)20-21-29(36)35(30)33(38)24-15-7-8-16-25(24)34(35)39/h3-21,29-31H,2H2,1H3/t29-,30+,31+/m0/s1.

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

(1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 525.60 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 92507256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).