(1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H26ClNO4 — CID 98230952

About (1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98230952) has the molecular formula C35H26ClNO4 and a molecular weight of 560.05 g/mol. Its IUPAC name is (1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98230952
• Molecular Formula: C35H26ClNO4
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.16
• IUPAC Name: (1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CCOc1ccccc1[C@H]1[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C35H26ClNO4/c1-2-41-28-14-8-6-12-26(28)30-31(32(38)22-15-18-23(36)19-16-22)37-27-13-7-3-9-21(27)17-20-29(37)35(30)33(39)24-10-4-5-11-25(24)34(35)40/h3-20,29-31H,2H2,1H3/t29-,30-,31+/m0/s1
• InChIKey: IMPAYYJSVJJYLX-RWSKJCERSA-N
• XLogP: 7.05
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	7.05
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 (1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98230952) is (1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)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-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CCOc1ccccc1[C@H]1[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O.

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

The InChIKey is IMPAYYJSVJJYLX-RWSKJCERSA-N. The full InChI is InChI=1S/C35H26ClNO4/c1-2-41-28-14-8-6-12-26(28)30-31(32(38)22-15-18-23(36)19-16-22)37-27-13-7-3-9-21(27)17-20-29(37)35(30)33(39)24-10-4-5-11-25(24)34(35)40/h3-20,29-31H,2H2,1H3/t29-,30-,31+/m0/s1.

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

(1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 560.05 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98230952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).