7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C31H25BrFNO3 — CID 4872450

IUPAC7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
SMILESCC(C)(C)C(=O)C1C(c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)C2C=Cc3cc(Br)ccc3N12
InChIInChI=1S/C31H25BrFNO3/c1-30(2,3)29(37)26-25(17-8-12-20(33)13-9-17)31(27(35)21-6-4-5-7-22(21)28(31)36)24-15-10-18-16-19(32)11-14-23(18)34(24)26/h4-16,24-26H,1-3H3
InChIKeyQEZKAOAWSFWAAY-UHFFFAOYSA-N
MW558.45 g/mol
LogP6.64
Rot. Bonds2

About 7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 4872450) has the molecular formula C31H25BrFNO3 and a molecular weight of 558.45 g/mol. Its IUPAC name is 7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
PubChem CID4872450
Molecular FormulaC31H25BrFNO3
Molecular Weight558.45 g/mol
Exact Mass557.10
IUPAC Name7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
SMILESCC(C)(C)C(=O)C1C(c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)C2C=Cc3cc(Br)ccc3N12
InChIInChI=1S/C31H25BrFNO3/c1-30(2,3)29(37)26-25(17-8-12-20(33)13-9-17)31(27(35)21-6-4-5-7-22(21)28(31)36)24-15-10-18-16-19(32)11-14-23(18)34(24)26/h4-16,24-26H,1-3H3
InChIKeyQEZKAOAWSFWAAY-UHFFFAOYSA-N
XLogP6.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.45
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)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-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 4872450) is 7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(C)(C)C(=O)C1C(c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)C2C=Cc3cc(Br)ccc3N12.
What is the InChIKey of 7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The InChIKey is QEZKAOAWSFWAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrFNO3/c1-30(2,3)29(37)26-25(17-8-12-20(33)13-9-17)31(27(35)21-6-4-5-7-22(21)28(31)36)24-15-10-18-16-19(32)11-14-23(18)34(24)26/h4-16,24-26H,1-3H3.
What are the key properties of 7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 558.45 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 4872450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).