7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H26ClNO4 — CID 4871589

About 7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 4871589) has the molecular formula C35H26ClNO4 and a molecular weight of 560.05 g/mol. Its IUPAC name is 7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 4871589
• Molecular Formula: C35H26ClNO4
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.16
• IUPAC Name: 7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc(C2C(C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=CC3C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C35H26ClNO4/c1-20-7-9-22(10-8-20)32(38)31-30(21-11-15-25(41-2)16-12-21)35(33(39)26-5-3-4-6-27(26)34(35)40)29-18-13-23-19-24(36)14-17-28(23)37(29)31/h3-19,29-31H,1-2H3
• InChIKey: JXARGLCDPATYJW-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	6.97
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 7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of 7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 4871589) is 7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for 7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for 7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc(C2C(C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=CC3C23C(=O)c2ccccc2C3=O)cc1.

What is the InChIKey of 7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is JXARGLCDPATYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26ClNO4/c1-20-7-9-22(10-8-20)32(38)31-30(21-11-15-25(41-2)16-12-21)35(33(39)26-5-3-4-6-27(26)34(35)40)29-18-13-23-19-24(36)14-17-28(23)37(29)31/h3-19,29-31H,1-2H3.

What are the key properties of 7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 560.05 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 4871589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).