(1S,2S,3aS)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C34H23Cl2NO4 — CID 100863349

About (1S,2S,3aS)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100863349) has the molecular formula C34H23Cl2NO4 and a molecular weight of 580.47 g/mol. Its IUPAC name is (1S,2S,3aS)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100863349
• Molecular Formula: C34H23Cl2NO4
• Molecular Weight: 580.47 g/mol
• Exact Mass: 579.10
• IUPAC Name: (1S,2S,3aS)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1
• InChI: InChI=1S/C34H23Cl2NO4/c1-41-22-14-10-20(11-15-22)31(38)30-29(25-16-13-21(35)18-26(25)36)34(32(39)23-7-3-4-8-24(23)33(34)40)28-17-12-19-6-2-5-9-27(19)37(28)30/h2-18,28-30H,1H3/t28-,29-,30-/m0/s1
• InChIKey: TYPUAOICAJPLCK-DTXPUJKBSA-N
• XLogP: 7.32
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.47
LogP ≤ 5	7.32
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 (1S,2S,3aS)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100863349) is (1S,2S,3aS)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)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)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1.

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

The InChIKey is TYPUAOICAJPLCK-DTXPUJKBSA-N. The full InChI is InChI=1S/C34H23Cl2NO4/c1-41-22-14-10-20(11-15-22)31(38)30-29(25-16-13-21(35)18-26(25)36)34(32(39)23-7-3-4-8-24(23)33(34)40)28-17-12-19-6-2-5-9-27(19)37(28)30/h2-18,28-30H,1H3/t28-,29-,30-/m0/s1.

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

(1S,2S,3aS)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 580.47 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-2-(2,4-dichlorophenyl)-1-(4-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100863349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).