[(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone

C31H31N3O5 — CID 92833229

About [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone

[(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone (PubChem CID 92833229) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
• PubChem CID: 92833229
• Molecular Formula: C31H31N3O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.23
• IUPAC Name: [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
• SMILES: CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C31H31N3O5/c1-3-38-26-15-11-21(12-16-26)19-23-7-6-10-28-29(23)32-33(30(28)22-13-17-27(18-14-22)39-4-2)31(35)24-8-5-9-25(20-24)34(36)37/h5,8-9,11-20,28,30H,3-4,6-7,10H2,1-2H3/b23-19+/t28-,30-/m1/s1
• InChIKey: NCYAPHHETCAVGP-GCOOMIHPSA-N
• XLogP: 6.83
• TPSA: 94.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone?

The IUPAC name of [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone (CID 92833229) is [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone.

What is the SMILES notation for [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone?

The canonical SMILES for [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone is CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1.

What is the InChIKey of [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone?

The InChIKey is NCYAPHHETCAVGP-GCOOMIHPSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-3-38-26-15-11-21(12-16-26)19-23-7-6-10-28-29(23)32-33(30(28)22-13-17-27(18-14-22)39-4-2)31(35)24-8-5-9-25(20-24)34(36)37/h5,8-9,11-20,28,30H,3-4,6-7,10H2,1-2H3/b23-19+/t28-,30-/m1/s1.

What are the key properties of [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone?

[(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone has a molecular weight of 525.61 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 92833229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).