7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C33H24ClNO5S — CID 4872622

About 7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 4872622) has the molecular formula C33H24ClNO5S and a molecular weight of 582.08 g/mol. Its IUPAC name is 7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 4872622
• Molecular Formula: C33H24ClNO5S
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.11
• IUPAC Name: 7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc(C2C(C(=O)c3cccs3)N3c4ccc(Cl)cc4C=CC3C23C(=O)c2ccccc2C3=O)c1OC
• InChI: InChI=1S/C33H24ClNO5S/c1-39-24-10-5-9-22(30(24)40-2)27-28(29(36)25-11-6-16-41-25)35-23-14-13-19(34)17-18(23)12-15-26(35)33(27)31(37)20-7-3-4-8-21(20)32(33)38/h3-17,26-28H,1-2H3
• InChIKey: GJQQSPIARPGEMY-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 72.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of 7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 4872622) is 7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for 7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc(C2C(C(=O)c3cccs3)N3c4ccc(Cl)cc4C=CC3C23C(=O)c2ccccc2C3=O)c1OC.

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

The InChIKey is GJQQSPIARPGEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClNO5S/c1-39-24-10-5-9-22(30(24)40-2)27-28(29(36)25-11-6-16-41-25)35-23-14-13-19(34)17-18(23)12-15-26(35)33(27)31(37)20-7-3-4-8-21(20)32(33)38/h3-17,26-28H,1-2H3.

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

7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 582.08 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 4872622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).