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

C35H26N2O6 — CID 98456112

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

(1S,2R,3aR)-2-(2-ethoxyphenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98456112) has the molecular formula C35H26N2O6 and a molecular weight of 570.60 g/mol. Its IUPAC name is (1S,2R,3aR)-2-(2-ethoxyphenyl)-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,3aR)-2-(2-ethoxyphenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98456112
• Molecular Formula: C35H26N2O6
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.18
• IUPAC Name: (1S,2R,3aR)-2-(2-ethoxyphenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CCOc1ccccc1[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2C12C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C35H26N2O6/c1-2-43-28-17-8-6-15-26(28)30-31(32(38)22-11-9-12-23(20-22)37(41)42)36-27-16-7-3-10-21(27)18-19-29(36)35(30)33(39)24-13-4-5-14-25(24)34(35)40/h3-20,29-31H,2H2,1H3/t29-,30+,31+/m1/s1
• InChIKey: ASTJLJCZELZDQM-AYQJTBPPSA-N
• XLogP: 6.31
• TPSA: 106.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,3aR)-2-(2-ethoxyphenyl)-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,3aR)-2-(2-ethoxyphenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98456112) is (1S,2R,3aR)-2-(2-ethoxyphenyl)-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,3aR)-2-(2-ethoxyphenyl)-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,3aR)-2-(2-ethoxyphenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CCOc1ccccc1[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2C12C(=O)c1ccccc1C2=O.

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

The InChIKey is ASTJLJCZELZDQM-AYQJTBPPSA-N. The full InChI is InChI=1S/C35H26N2O6/c1-2-43-28-17-8-6-15-26(28)30-31(32(38)22-11-9-12-23(20-22)37(41)42)36-27-16-7-3-10-21(27)18-19-29(36)35(30)33(39)24-13-4-5-14-25(24)34(35)40/h3-20,29-31H,2H2,1H3/t29-,30+,31+/m1/s1.

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

(1S,2R,3aR)-2-(2-ethoxyphenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 570.60 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR)-2-(2-ethoxyphenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98456112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).