(1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C34H26ClNO3S — CID 98456182

About (1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98456182) has the molecular formula C34H26ClNO3S and a molecular weight of 564.11 g/mol. Its IUPAC name is (1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98456182
• Molecular Formula: C34H26ClNO3S
• Molecular Weight: 564.11 g/mol
• Exact Mass: 563.13
• IUPAC Name: (1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CC(C)c1ccc([C@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C34H26ClNO3S/c1-19(2)20-9-11-21(12-10-20)29-30(31(37)27-8-5-17-40-27)36-26-15-14-23(35)18-22(26)13-16-28(36)34(29)32(38)24-6-3-4-7-25(24)33(34)39/h3-19,28-30H,1-2H3/t28-,29+,30+/m1/s1
• InChIKey: FOOAXAGGNVZUDV-NGDRWEMDSA-N
• XLogP: 7.84
• TPSA: 54.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.11
LogP ≤ 5	7.84
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 (1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98456182) is (1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-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 (1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(C)c1ccc([C@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1.

What is the InChIKey of (1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is FOOAXAGGNVZUDV-NGDRWEMDSA-N. The full InChI is InChI=1S/C34H26ClNO3S/c1-19(2)20-9-11-21(12-10-20)29-30(31(37)27-8-5-17-40-27)36-26-15-14-23(35)18-22(26)13-16-28(36)34(29)32(38)24-6-3-4-7-25(24)33(34)39/h3-19,28-30H,1-2H3/t28-,29+,30+/m1/s1.

What are the key properties of (1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-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 564.11 g/mol, XLogP of 7.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-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 98456182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).