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

C35H26ClNO5 — CID 98456261

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

(1S,2S,3aR)-1-benzoyl-7-chloro-2-(2,5-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98456261) has the molecular formula C35H26ClNO5 and a molecular weight of 576.05 g/mol. Its IUPAC name is (1S,2S,3aR)-1-benzoyl-7-chloro-2-(2,5-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aR)-1-benzoyl-7-chloro-2-(2,5-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98456261
• Molecular Formula: C35H26ClNO5
• Molecular Weight: 576.05 g/mol
• Exact Mass: 575.15
• IUPAC Name: (1S,2S,3aR)-1-benzoyl-7-chloro-2-(2,5-dimethoxyphenyl)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)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1
• InChI: InChI=1S/C35H26ClNO5/c1-41-23-14-16-28(42-2)26(19-23)30-31(32(38)20-8-4-3-5-9-20)37-27-15-13-22(36)18-21(27)12-17-29(37)35(30)33(39)24-10-6-7-11-25(24)34(35)40/h3-19,29-31H,1-2H3/t29-,30-,31+/m1/s1
• InChIKey: IAOPOOMGGNJBHE-OLUZHXLYSA-N
• XLogP: 6.67
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.05
LogP ≤ 5	6.67
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,3aR)-1-benzoyl-7-chloro-2-(2,5-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aR)-1-benzoyl-7-chloro-2-(2,5-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98456261) is (1S,2S,3aR)-1-benzoyl-7-chloro-2-(2,5-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2S,3aR)-1-benzoyl-7-chloro-2-(2,5-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aR)-1-benzoyl-7-chloro-2-(2,5-dimethoxyphenyl)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)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1.

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

The InChIKey is IAOPOOMGGNJBHE-OLUZHXLYSA-N. The full InChI is InChI=1S/C35H26ClNO5/c1-41-23-14-16-28(42-2)26(19-23)30-31(32(38)20-8-4-3-5-9-20)37-27-15-13-22(36)18-21(27)12-17-29(37)35(30)33(39)24-10-6-7-11-25(24)34(35)40/h3-19,29-31H,1-2H3/t29-,30-,31+/m1/s1.

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

(1S,2S,3aR)-1-benzoyl-7-chloro-2-(2,5-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 576.05 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aR)-1-benzoyl-7-chloro-2-(2,5-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98456261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).