(1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H24F3NO3 — CID 100831953

About (1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100831953) has the molecular formula C35H24F3NO3 and a molecular weight of 563.58 g/mol. Its IUPAC name is (1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100831953
• Molecular Formula: C35H24F3NO3
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.17
• IUPAC Name: (1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@@H](c3ccc(C(F)(F)F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]1C=C2
• InChI: InChI=1S/C35H24F3NO3/c1-20-11-12-21-15-18-28-34(32(41)25-9-5-6-10-26(25)33(34)42)29(22-13-16-24(17-14-22)35(36,37)38)30(39(28)27(21)19-20)31(40)23-7-3-2-4-8-23/h2-19,28-30H,1H3/t28-,29+,30-/m0/s1
• InChIKey: OMDIOWPVCMVWEU-JBOQNHBVSA-N
• XLogP: 7.33
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100831953) is (1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@@H](c3ccc(C(F)(F)F)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]1C=C2.

What is the InChIKey of (1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is OMDIOWPVCMVWEU-JBOQNHBVSA-N. The full InChI is InChI=1S/C35H24F3NO3/c1-20-11-12-21-15-18-28-34(32(41)25-9-5-6-10-26(25)33(34)42)29(22-13-16-24(17-14-22)35(36,37)38)30(39(28)27(21)19-20)31(40)23-7-3-2-4-8-23/h2-19,28-30H,1H3/t28-,29+,30-/m0/s1.

What are the key properties of (1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 563.58 g/mol, XLogP of 7.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-1-benzoyl-8-methyl-2-[4-(trifluoromethyl)phenyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100831953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).