(1S,2S,3aS)-7-chloro-2-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H25ClFNO5 — CID 100869065

About (1S,2S,3aS)-7-chloro-2-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-7-chloro-2-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100869065) has the molecular formula C35H25ClFNO5 and a molecular weight of 594.04 g/mol. Its IUPAC name is (1S,2S,3aS)-7-chloro-2-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-7-chloro-2-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100869065
• Molecular Formula: C35H25ClFNO5
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.14
• IUPAC Name: (1S,2S,3aS)-7-chloro-2-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)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)c3ccc(F)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1
• InChI: InChI=1S/C35H25ClFNO5/c1-42-23-13-14-26(28(18-23)43-2)30-31(32(39)19-7-11-22(37)12-8-19)38-27-15-10-21(36)17-20(27)9-16-29(38)35(30)33(40)24-5-3-4-6-25(24)34(35)41/h3-18,29-31H,1-2H3/t29-,30+,31-/m0/s1
• InChIKey: FILWQPBIHZZSNB-YPKYBTACSA-N
• XLogP: 6.81
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	6.81
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 (1S,2S,3aS)-7-chloro-2-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-7-chloro-2-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100869065) is (1S,2S,3aS)-7-chloro-2-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1S,2S,3aS)-7-chloro-2-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)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)c3ccc(F)cc3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1.

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

The InChIKey is FILWQPBIHZZSNB-YPKYBTACSA-N. The full InChI is InChI=1S/C35H25ClFNO5/c1-42-23-13-14-26(28(18-23)43-2)30-31(32(39)19-7-11-22(37)12-8-19)38-27-15-10-21(36)17-20(27)9-16-29(38)35(30)33(40)24-5-3-4-6-25(24)34(35)41/h3-18,29-31H,1-2H3/t29-,30+,31-/m0/s1.

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

(1S,2S,3aS)-7-chloro-2-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 594.04 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-7-chloro-2-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100869065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).