[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate

C26H24N2O5 — CID 23881180

About [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate

[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate (PubChem CID 23881180) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate.

Molecular Properties

• Compound Name: [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate
• PubChem CID: 23881180
• Molecular Formula: C26H24N2O5
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.17
• IUPAC Name: [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate
• SMILES: O=C(Cc1ccccc1)OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1
• InChI: InChI=1S/C26H24N2O5/c29-23(17-33-24(30)15-18-7-2-1-3-8-18)28-26(22-12-6-14-32-22)21-11-4-9-19(25(21)27-28)16-20-10-5-13-31-20/h1-3,5-8,10,12-14,16,21,26H,4,9,11,15,17H2
• InChIKey: VIEAASSMNZCFHU-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 85.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate?

The IUPAC name of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate (CID 23881180) is [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate.

What is the SMILES notation for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate?

The canonical SMILES for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate is O=C(Cc1ccccc1)OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1.

What is the InChIKey of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate?

The InChIKey is VIEAASSMNZCFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c29-23(17-33-24(30)15-18-7-2-1-3-8-18)28-26(22-12-6-14-32-22)21-11-4-9-19(25(21)27-28)16-20-10-5-13-31-20/h1-3,5-8,10,12-14,16,21,26H,4,9,11,15,17H2.

What are the key properties of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate?

[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate has a molecular weight of 444.49 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate is sourced from PubChem (CID 23881180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).