(1R,2R,3aR)-7-chloro-2-(2,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C33H24ClNO5S — CID 6565096

About (1R,2R,3aR)-7-chloro-2-(2,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-7-chloro-2-(2,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 6565096) has the molecular formula C33H24ClNO5S and a molecular weight of 582.08 g/mol. Its IUPAC name is (1R,2R,3aR)-7-chloro-2-(2,5-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: (1R,2R,3aR)-7-chloro-2-(2,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 6565096
• Molecular Formula: C33H24ClNO5S
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.11
• IUPAC Name: (1R,2R,3aR)-7-chloro-2-(2,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc(OC)c([C@H]2[C@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1
• InChI: InChI=1S/C33H24ClNO5S/c1-39-20-11-13-25(40-2)23(17-20)28-29(30(36)26-8-5-15-41-26)35-24-12-10-19(34)16-18(24)9-14-27(35)33(28)31(37)21-6-3-4-7-22(21)32(33)38/h3-17,27-29H,1-2H3/t27-,28+,29-/m1/s1
• InChIKey: QLCRHLPOVXWDOY-SSBOKUKZSA-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 (1R,2R,3aR)-7-chloro-2-(2,5-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 (1R,2R,3aR)-7-chloro-2-(2,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 6565096) is (1R,2R,3aR)-7-chloro-2-(2,5-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 (1R,2R,3aR)-7-chloro-2-(2,5-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 (1R,2R,3aR)-7-chloro-2-(2,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc(OC)c([C@H]2[C@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1.

What is the InChIKey of (1R,2R,3aR)-7-chloro-2-(2,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is QLCRHLPOVXWDOY-SSBOKUKZSA-N. The full InChI is InChI=1S/C33H24ClNO5S/c1-39-20-11-13-25(40-2)23(17-20)28-29(30(36)26-8-5-15-41-26)35-24-12-10-19(34)16-18(24)9-14-27(35)33(28)31(37)21-6-3-4-7-22(21)32(33)38/h3-17,27-29H,1-2H3/t27-,28+,29-/m1/s1.

What are the key properties of (1R,2R,3aR)-7-chloro-2-(2,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-7-chloro-2-(2,5-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 (1R,2R,3aR)-7-chloro-2-(2,5-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 6565096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).