(1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H25Cl2NO4 — CID 6564448

About (1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 6564448) has the molecular formula C35H25Cl2NO4 and a molecular weight of 594.49 g/mol. Its IUPAC name is (1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 6564448
• Molecular Formula: C35H25Cl2NO4
• Molecular Weight: 594.49 g/mol
• Exact Mass: 593.12
• IUPAC Name: (1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4cc(C)ccc4N23)c1
• InChI: InChI=1S/C35H25Cl2NO4/c1-19-10-14-28-20(16-19)11-15-29-35(33(40)24-8-3-4-9-25(24)34(35)41)30(26-13-12-22(36)18-27(26)37)31(38(28)29)32(39)21-6-5-7-23(17-21)42-2/h3-18,29-31H,1-2H3/t29-,30+,31+/m1/s1
• InChIKey: CLRPUQKOQVIKPZ-AYQJTBPPSA-N
• XLogP: 7.63
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.49
LogP ≤ 5	7.63
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,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 6564448) is (1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3Cl)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4cc(C)ccc4N23)c1.

What is the InChIKey of (1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is CLRPUQKOQVIKPZ-AYQJTBPPSA-N. The full InChI is InChI=1S/C35H25Cl2NO4/c1-19-10-14-28-20(16-19)11-15-29-35(33(40)24-8-3-4-9-25(24)34(35)41)30(26-13-12-22(36)18-27(26)37)31(38(28)29)32(39)21-6-5-7-23(17-21)42-2/h3-18,29-31H,1-2H3/t29-,30+,31+/m1/s1.

What are the key properties of (1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 594.49 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aR)-2-(2,4-dichlorophenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 6564448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).