(1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C33H20Cl2N2O5 — CID 100863948

About (1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100863948) has the molecular formula C33H20Cl2N2O5 and a molecular weight of 595.44 g/mol. Its IUPAC name is (1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100863948
• Molecular Formula: C33H20Cl2N2O5
• Molecular Weight: 595.44 g/mol
• Exact Mass: 594.07
• IUPAC Name: (1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C33H20Cl2N2O5/c34-20-13-14-24(25(35)17-20)28-29(30(38)19-7-5-8-21(16-19)37(41)42)36-26-11-4-1-6-18(26)12-15-27(36)33(28)31(39)22-9-2-3-10-23(22)32(33)40/h1-17,27-29H/t27-,28+,29-/m0/s1
• InChIKey: ABBLFZZLCXZEJX-NHKHRBQYSA-N
• XLogP: 7.22
• 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	595.44
LogP ≤ 5	7.22
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,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100863948) is (1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12.

What is the InChIKey of (1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is ABBLFZZLCXZEJX-NHKHRBQYSA-N. The full InChI is InChI=1S/C33H20Cl2N2O5/c34-20-13-14-24(25(35)17-20)28-29(30(38)19-7-5-8-21(16-19)37(41)42)36-26-11-4-1-6-18(26)12-15-27(36)33(28)31(39)22-9-2-3-10-23(22)32(33)40/h1-17,27-29H/t27-,28+,29-/m0/s1.

What are the key properties of (1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 595.44 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100863948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).