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

C35H27NO5 — CID 95371395

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

(1R,2R,3aS)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 95371395) has the molecular formula C35H27NO5 and a molecular weight of 541.60 g/mol. Its IUPAC name is (1R,2R,3aS)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aS)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 95371395
• Molecular Formula: C35H27NO5
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.19
• IUPAC Name: (1R,2R,3aS)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc(C(=O)[C@H]2[C@H](c3cccc(OC)c3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N32)c1
• InChI: InChI=1S/C35H27NO5/c1-40-24-12-7-10-22(19-24)30-31(32(37)23-11-8-13-25(20-23)41-2)36-28-16-6-3-9-21(28)17-18-29(36)35(30)33(38)26-14-4-5-15-27(26)34(35)39/h3-20,29-31H,1-2H3/t29-,30-,31+/m0/s1
• InChIKey: NKTNYKQIXHZKQE-RWSKJCERSA-N
• XLogP: 6.02
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aS)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 95371395) is (1R,2R,3aS)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)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)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aS)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc(C(=O)[C@H]2[C@H](c3cccc(OC)c3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N32)c1.

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

The InChIKey is NKTNYKQIXHZKQE-RWSKJCERSA-N. The full InChI is InChI=1S/C35H27NO5/c1-40-24-12-7-10-22(19-24)30-31(32(37)23-11-8-13-25(20-23)41-2)36-28-16-6-3-9-21(28)17-18-29(36)35(30)33(38)26-14-4-5-15-27(26)34(35)39/h3-20,29-31H,1-2H3/t29-,30-,31+/m0/s1.

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

(1R,2R,3aS)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 541.60 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 95371395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).