1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H27NO4 — CID 4594063

About 1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 4594063) has the molecular formula C35H27NO4 and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 4594063
• Molecular Formula: C35H27NO4
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.19
• IUPAC Name: 1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc(C2C(C(=O)c3ccccc3)N3c4cc(C)ccc4C=CC3C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C35H27NO4/c1-21-12-13-22-16-19-29-35(33(38)26-10-6-7-11-27(26)34(35)39)30(23-14-17-25(40-2)18-15-23)31(36(29)28(22)20-21)32(37)24-8-4-3-5-9-24/h3-20,29-31H,1-2H3
• InChIKey: HMQBUXDCTMCLFJ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	6.32
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 1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of 1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 4594063) is 1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for 1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for 1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc(C2C(C(=O)c3ccccc3)N3c4cc(C)ccc4C=CC3C23C(=O)c2ccccc2C3=O)cc1.

What is the InChIKey of 1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

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

What are the key properties of 1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[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 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-2-(4-methoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 4594063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).