(1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C31H27NO4 — CID 2048094

About (1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 2048094) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is (1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 2048094
• Molecular Formula: C31H27NO4
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.19
• IUPAC Name: (1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CCOc1ccccc1[C@@H]1[C@@H](C(C)=O)N2c3cc(C)ccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C31H27NO4/c1-4-36-25-12-8-7-11-23(25)27-28(19(3)33)32-24-17-18(2)13-14-20(24)15-16-26(32)31(27)29(34)21-9-5-6-10-22(21)30(31)35/h5-17,26-28H,4H2,1-3H3/t26-,27+,28+/m0/s1
• InChIKey: YWVAKEKOPYBZNG-UPRLRBBYSA-N
• XLogP: 5.42
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.42
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 (1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 2048094) is (1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CCOc1ccccc1[C@@H]1[C@@H](C(C)=O)N2c3cc(C)ccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O.

What is the InChIKey of (1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is YWVAKEKOPYBZNG-UPRLRBBYSA-N. The full InChI is InChI=1S/C31H27NO4/c1-4-36-25-12-8-7-11-23(25)27-28(19(3)33)32-24-17-18(2)13-14-20(24)15-16-26(32)31(27)29(34)21-9-5-6-10-22(21)30(31)35/h5-17,26-28H,4H2,1-3H3/t26-,27+,28+/m0/s1.

What are the key properties of (1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 477.56 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 2048094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).