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

C32H28BrNO4 — CID 4921787

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

7-bromo-1-(2,2-dimethylpropanoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 4921787) has the molecular formula C32H28BrNO4 and a molecular weight of 570.48 g/mol. Its IUPAC name is 7-bromo-1-(2,2-dimethylpropanoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(2,2-dimethylpropanoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 4921787
• Molecular Formula: C32H28BrNO4
• Molecular Weight: 570.48 g/mol
• Exact Mass: 569.12
• IUPAC Name: 7-bromo-1-(2,2-dimethylpropanoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc(C2C(C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=CC3C23C(=O)c2ccccc2C3=O)c1
• InChI: InChI=1S/C32H28BrNO4/c1-31(2,3)30(37)27-26(19-8-7-9-21(17-19)38-4)32(28(35)22-10-5-6-11-23(22)29(32)36)25-15-12-18-16-20(33)13-14-24(18)34(25)27/h5-17,25-27H,1-4H3
• InChIKey: DLRFSSBCWRIZHJ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	6.51
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-bromo-1-(2,2-dimethylpropanoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of 7-bromo-1-(2,2-dimethylpropanoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 4921787) is 7-bromo-1-(2,2-dimethylpropanoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for 7-bromo-1-(2,2-dimethylpropanoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc(C2C(C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=CC3C23C(=O)c2ccccc2C3=O)c1.

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

The InChIKey is DLRFSSBCWRIZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrNO4/c1-31(2,3)30(37)27-26(19-8-7-9-21(17-19)38-4)32(28(35)22-10-5-6-11-23(22)29(32)36)25-15-12-18-16-20(33)13-14-24(18)34(25)27/h5-17,25-27H,1-4H3.

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

7-bromo-1-(2,2-dimethylpropanoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 570.48 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(2,2-dimethylpropanoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 4921787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).