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

C34H24ClNO4 — CID 98176981

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

(1R,2R,3aS)-1-(2-chlorobenzoyl)-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98176981) has the molecular formula C34H24ClNO4 and a molecular weight of 546.02 g/mol. Its IUPAC name is (1R,2R,3aS)-1-(2-chlorobenzoyl)-2-(4-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-(2-chlorobenzoyl)-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98176981
• Molecular Formula: C34H24ClNO4
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.14
• IUPAC Name: (1R,2R,3aS)-1-(2-chlorobenzoyl)-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc([C@H]2[C@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C34H24ClNO4/c1-40-22-17-14-21(15-18-22)29-30(31(37)25-11-5-6-12-26(25)35)36-27-13-7-2-8-20(27)16-19-28(36)34(29)32(38)23-9-3-4-10-24(23)33(34)39/h2-19,28-30H,1H3/t28-,29-,30+/m0/s1
• InChIKey: CKKLTSSHNXLBGN-OIFRRMEBSA-N
• XLogP: 6.66
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	6.66
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-(2-chlorobenzoyl)-2-(4-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-(2-chlorobenzoyl)-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98176981) is (1R,2R,3aS)-1-(2-chlorobenzoyl)-2-(4-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-(2-chlorobenzoyl)-2-(4-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-(2-chlorobenzoyl)-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc([C@H]2[C@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1.

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

The InChIKey is CKKLTSSHNXLBGN-OIFRRMEBSA-N. The full InChI is InChI=1S/C34H24ClNO4/c1-40-22-17-14-21(15-18-22)29-30(31(37)25-11-5-6-12-26(25)35)36-27-13-7-2-8-20(27)16-19-28(36)34(29)32(38)23-9-3-4-10-24(23)33(34)39/h2-19,28-30H,1H3/t28-,29-,30+/m0/s1.

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

(1R,2R,3aS)-1-(2-chlorobenzoyl)-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 546.02 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS)-1-(2-chlorobenzoyl)-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98176981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).