ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate

C31H27NO5 — CID 92507826

About ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate

ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate (PubChem CID 92507826) has the molecular formula C31H27NO5 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
• PubChem CID: 92507826
• Molecular Formula: C31H27NO5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.19
• IUPAC Name: ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](c2ccccc2OCC)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C31H27NO5/c1-3-36-24-16-10-8-14-22(24)26-27(30(35)37-4-2)32-23-15-9-5-11-19(23)17-18-25(32)31(26)28(33)20-12-6-7-13-21(20)29(31)34/h5-18,25-27H,3-4H2,1-2H3/t25-,26+,27-/m0/s1
• InChIKey: SUMXYCURLOGNBG-VJGNERBWSA-N
• XLogP: 5.08
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	5.08
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate?

The IUPAC name of ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate (CID 92507826) is ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate.

What is the SMILES notation for ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate?

The canonical SMILES for ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2OCC)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12.

What is the InChIKey of ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate?

The InChIKey is SUMXYCURLOGNBG-VJGNERBWSA-N. The full InChI is InChI=1S/C31H27NO5/c1-3-36-24-16-10-8-14-22(24)26-27(30(35)37-4-2)32-23-15-9-5-11-19(23)17-18-25(32)31(26)28(33)20-12-6-7-13-21(20)29(31)34/h5-18,25-27H,3-4H2,1-2H3/t25-,26+,27-/m0/s1.

What are the key properties of ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate?

ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate is sourced from PubChem (CID 92507826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).