(1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C36H29NO6 — CID 98325058

About (1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98325058) has the molecular formula C36H29NO6 and a molecular weight of 571.63 g/mol. Its IUPAC name is (1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98325058
• Molecular Formula: C36H29NO6
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.20
• IUPAC Name: (1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC
• InChI: InChI=1S/C36H29NO6/c1-41-27-19-18-25(32(42-2)33(27)43-3)29-30(31(38)22-12-5-4-6-13-22)37-26-16-10-7-11-21(26)17-20-28(37)36(29)34(39)23-14-8-9-15-24(23)35(36)40/h4-20,28-30H,1-3H3/t28-,29+,30-/m1/s1
• InChIKey: AUAFJXSRKWXSFS-DYIKCSJPSA-N
• XLogP: 6.03
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98325058) is (1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC.

What is the InChIKey of (1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is AUAFJXSRKWXSFS-DYIKCSJPSA-N. The full InChI is InChI=1S/C36H29NO6/c1-41-27-19-18-25(32(42-2)33(27)43-3)29-30(31(38)22-12-5-4-6-13-22)37-26-16-10-7-11-21(26)17-20-28(37)36(29)34(39)23-14-8-9-15-24(23)35(36)40/h4-20,28-30H,1-3H3/t28-,29+,30-/m1/s1.

What are the key properties of (1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 571.63 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-1-benzoyl-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98325058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).