(1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H26ClNO3 — CID 98183598

About (1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98183598) has the molecular formula C35H26ClNO3 and a molecular weight of 544.05 g/mol. Its IUPAC name is (1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98183598
• Molecular Formula: C35H26ClNO3
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.16
• IUPAC Name: (1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(C)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N32)cc1
• InChI: InChI=1S/C35H26ClNO3/c1-20-7-11-22(12-8-20)30-31(32(38)23-13-9-21(2)10-14-23)37-28-17-16-25(36)19-24(28)15-18-29(37)35(30)33(39)26-5-3-4-6-27(26)34(35)40/h3-19,29-31H,1-2H3/t29-,30-,31+/m0/s1
• InChIKey: PBHOMDAKEJTNMY-RWSKJCERSA-N
• XLogP: 7.27
• 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	544.05
LogP ≤ 5	7.27
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,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98183598) is (1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(C)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(Cl)ccc4N32)cc1.

What is the InChIKey of (1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is PBHOMDAKEJTNMY-RWSKJCERSA-N. The full InChI is InChI=1S/C35H26ClNO3/c1-20-7-11-22(12-8-20)30-31(32(38)23-13-9-21(2)10-14-23)37-28-17-16-25(36)19-24(28)15-18-29(37)35(30)33(39)26-5-3-4-6-27(26)34(35)40/h3-19,29-31H,1-2H3/t29-,30-,31+/m0/s1.

What are the key properties of (1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 544.05 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98183598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).