(1R,2S,3aS)-1-benzoyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C34H23Cl2NO3 — CID 100824403

About (1R,2S,3aS)-1-benzoyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2S,3aS)-1-benzoyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100824403) has the molecular formula C34H23Cl2NO3 and a molecular weight of 564.47 g/mol. Its IUPAC name is (1R,2S,3aS)-1-benzoyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2S,3aS)-1-benzoyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100824403
• Molecular Formula: C34H23Cl2NO3
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.11
• IUPAC Name: (1R,2S,3aS)-1-benzoyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: Cc1ccc2c(c1)N1[C@@H](C=C2)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(Cl)cc2Cl)[C@@H]1C(=O)c1ccccc1
• InChI: InChI=1S/C34H23Cl2NO3/c1-19-11-12-20-13-16-28-34(32(39)23-9-5-6-10-24(23)33(34)40)29(25-15-14-22(35)18-26(25)36)30(37(28)27(20)17-19)31(38)21-7-3-2-4-8-21/h2-18,28-30H,1H3/t28-,29-,30+/m0/s1
• InChIKey: TUAFMTOXWOQTQN-OIFRRMEBSA-N
• XLogP: 7.62
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	7.62
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 (1R,2S,3aS)-1-benzoyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2S,3aS)-1-benzoyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100824403) is (1R,2S,3aS)-1-benzoyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1R,2S,3aS)-1-benzoyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is Cc1ccc2c(c1)N1[C@@H](C=C2)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(Cl)cc2Cl)[C@@H]1C(=O)c1ccccc1.

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

The InChIKey is TUAFMTOXWOQTQN-OIFRRMEBSA-N. The full InChI is InChI=1S/C34H23Cl2NO3/c1-19-11-12-20-13-16-28-34(32(39)23-9-5-6-10-24(23)33(34)40)29(25-15-14-22(35)18-26(25)36)30(37(28)27(20)17-19)31(38)21-7-3-2-4-8-21/h2-18,28-30H,1H3/t28-,29-,30+/m0/s1.

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

(1R,2S,3aS)-1-benzoyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 564.47 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aS)-1-benzoyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100824403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).