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

C39H35NO5 — CID 4918655

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

2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 4918655) has the molecular formula C39H35NO5 and a molecular weight of 597.71 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 4918655
• Molecular Formula: C39H35NO5
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.25
• IUPAC Name: 2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc(C2C(C(=O)c3ccc(CC(C)C)cc3)N3c4ccccc4C=CC3C23C(=O)c2ccccc2C3=O)c(OC)c1
• InChI: InChI=1S/C39H35NO5/c1-23(2)21-24-13-15-26(16-14-24)36(41)35-34(30-19-18-27(44-3)22-32(30)45-4)39(37(42)28-10-6-7-11-29(28)38(39)43)33-20-17-25-9-5-8-12-31(25)40(33)35/h5-20,22-23,33-35H,21H2,1-4H3
• InChIKey: FEAKJRLNMOIUML-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	7.22
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 2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of 2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 4918655) is 2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for 2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc(C2C(C(=O)c3ccc(CC(C)C)cc3)N3c4ccccc4C=CC3C23C(=O)c2ccccc2C3=O)c(OC)c1.

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

The InChIKey is FEAKJRLNMOIUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NO5/c1-23(2)21-24-13-15-26(16-14-24)36(41)35-34(30-19-18-27(44-3)22-32(30)45-4)39(37(42)28-10-6-7-11-29(28)38(39)43)33-20-17-25-9-5-8-12-31(25)40(33)35/h5-20,22-23,33-35H,21H2,1-4H3.

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

2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 597.71 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 4918655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).