(1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C33H20ClFN2O5 — CID 124779969

About (1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 124779969) has the molecular formula C33H20ClFN2O5 and a molecular weight of 578.98 g/mol. Its IUPAC name is (1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 124779969
• Molecular Formula: C33H20ClFN2O5
• Molecular Weight: 578.98 g/mol
• Exact Mass: 578.10
• IUPAC Name: (1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccccc1Cl)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(F)ccc3N12
• InChI: InChI=1S/C33H20ClFN2O5/c34-25-8-4-3-7-24(25)30(38)29-28(18-9-13-21(14-10-18)37(41)42)33(31(39)22-5-1-2-6-23(22)32(33)40)27-16-11-19-17-20(35)12-15-26(19)36(27)29/h1-17,27-29H/t27-,28-,29+/m1/s1
• InChIKey: VUAREGVQKQGSRK-NLDZOOGBSA-N
• XLogP: 6.70
• TPSA: 97.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.98
LogP ≤ 5	6.70
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 124779969) is (1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)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-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1ccccc1Cl)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(F)ccc3N12.

What is the InChIKey of (1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is VUAREGVQKQGSRK-NLDZOOGBSA-N. The full InChI is InChI=1S/C33H20ClFN2O5/c34-25-8-4-3-7-24(25)30(38)29-28(18-9-13-21(14-10-18)37(41)42)33(31(39)22-5-1-2-6-23(22)32(33)40)27-16-11-19-17-20(35)12-15-26(19)36(27)29/h1-17,27-29H/t27-,28-,29+/m1/s1.

What are the key properties of (1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 578.98 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 124779969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).