[4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate

C36H24F3NO5 — CID 4871568

About [4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate

[4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate (PubChem CID 4871568) has the molecular formula C36H24F3NO5 and a molecular weight of 607.58 g/mol. Its IUPAC name is [4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate
• PubChem CID: 4871568
• Molecular Formula: C36H24F3NO5
• Molecular Weight: 607.58 g/mol
• Exact Mass: 607.16
• IUPAC Name: [4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(=O)C2C(c3ccc(C(F)(F)F)cc3)C3(C(=O)c4ccccc4C3=O)C3C=Cc4ccccc4N23)cc1
• InChI: InChI=1S/C36H24F3NO5/c1-20(41)45-25-17-12-23(13-18-25)32(42)31-30(22-10-15-24(16-11-22)36(37,38)39)35(33(43)26-7-3-4-8-27(26)34(35)44)29-19-14-21-6-2-5-9-28(21)40(29)31/h2-19,29-31H,1H3
• InChIKey: WOTFNLWOXQSANK-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	6.95
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate?

The IUPAC name of [4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate (CID 4871568) is [4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate.

What is the SMILES notation for [4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)C2C(c3ccc(C(F)(F)F)cc3)C3(C(=O)c4ccccc4C3=O)C3C=Cc4ccccc4N23)cc1.

What is the InChIKey of [4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate?

The InChIKey is WOTFNLWOXQSANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F3NO5/c1-20(41)45-25-17-12-23(13-18-25)32(42)31-30(22-10-15-24(16-11-22)36(37,38)39)35(33(43)26-7-3-4-8-27(26)34(35)44)29-19-14-21-6-2-5-9-28(21)40(29)31/h2-19,29-31H,1H3.

What are the key properties of [4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate?

[4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate has a molecular weight of 607.58 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1',3'-dioxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 4871568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).