[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate

C33H27F2N3O3 — CID 23796436

About [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate

[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate (PubChem CID 23796436) has the molecular formula C33H27F2N3O3 and a molecular weight of 551.59 g/mol. Its IUPAC name is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate
• PubChem CID: 23796436
• Molecular Formula: C33H27F2N3O3
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.20
• IUPAC Name: [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate
• SMILES: Nc1cccc2cccc(C(=O)OCC(=O)N3N=C4C(=Cc5ccc(F)cc5)CCCC4C3c3ccc(F)cc3)c12
• InChI: InChI=1S/C33H27F2N3O3/c34-24-14-10-20(11-15-24)18-23-6-2-8-27-31(23)37-38(32(27)22-12-16-25(35)17-13-22)29(39)19-41-33(40)26-7-1-4-21-5-3-9-28(36)30(21)26/h1,3-5,7,9-18,27,32H,2,6,8,19,36H2
• InChIKey: VHICIKUWWNAHKS-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 84.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate?

The IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate (CID 23796436) is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate.

What is the SMILES notation for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate?

The canonical SMILES for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate is Nc1cccc2cccc(C(=O)OCC(=O)N3N=C4C(=Cc5ccc(F)cc5)CCCC4C3c3ccc(F)cc3)c12.

What is the InChIKey of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate?

The InChIKey is VHICIKUWWNAHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N3O3/c34-24-14-10-20(11-15-24)18-23-6-2-8-27-31(23)37-38(32(27)22-12-16-25(35)17-13-22)29(39)19-41-33(40)26-7-1-4-21-5-3-9-28(36)30(21)26/h1,3-5,7,9-18,27,32H,2,6,8,19,36H2.

What are the key properties of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate?

[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate has a molecular weight of 551.59 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 8-aminonaphthalene-1-carboxylate is sourced from PubChem (CID 23796436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).