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

C34H23ClN2O5 — CID 98456377

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

(1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98456377) has the molecular formula C34H23ClN2O5 and a molecular weight of 575.02 g/mol. Its IUPAC name is (1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98456377
• Molecular Formula: C34H23ClN2O5
• Molecular Weight: 575.02 g/mol
• Exact Mass: 574.13
• IUPAC Name: (1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: Cc1ccc(C(=O)[C@H]2[C@@H](c3cccc([N+](=O)[O-])c3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4cc(Cl)ccc4N23)cc1
• InChI: InChI=1S/C34H23ClN2O5/c1-19-9-11-20(12-10-19)31(38)30-29(22-5-4-6-24(18-22)37(41)42)34(32(39)25-7-2-3-8-26(25)33(34)40)28-16-13-21-17-23(35)14-15-27(21)36(28)30/h2-18,28-30H,1H3/t28-,29-,30-/m1/s1
• InChIKey: RKPXTWXRZURGIQ-IDZRBWSNSA-N
• XLogP: 6.87
• 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	575.02
LogP ≤ 5	6.87
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 (1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98456377) is (1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is Cc1ccc(C(=O)[C@H]2[C@@H](c3cccc([N+](=O)[O-])c3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4cc(Cl)ccc4N23)cc1.

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

The InChIKey is RKPXTWXRZURGIQ-IDZRBWSNSA-N. The full InChI is InChI=1S/C34H23ClN2O5/c1-19-9-11-20(12-10-19)31(38)30-29(22-5-4-6-24(18-22)37(41)42)34(32(39)25-7-2-3-8-26(25)33(34)40)28-16-13-21-17-23(35)14-15-27(21)36(28)30/h2-18,28-30H,1H3/t28-,29-,30-/m1/s1.

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

(1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 575.02 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98456377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).