ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate

C32H32AsF3N2O6S — CID 87801871

About ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate

ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate (PubChem CID 87801871) has the molecular formula C32H32AsF3N2O6S and a molecular weight of 704.60 g/mol. Its IUPAC name is ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate
• PubChem CID: 87801871
• Molecular Formula: C32H32AsF3N2O6S
• Molecular Weight: 704.60 g/mol
• Exact Mass: 704.11
• IUPAC Name: ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate
• SMILES: CCOC(=O)C[As](Cc1cccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)S(=O)(=O)N1CCc2ccccc21
• InChI: InChI=1S/C32H32AsF3N2O6S/c1-3-42-30(39)21-33(45(40,41)38-17-15-24-8-4-5-10-29(24)38)20-23-7-6-9-27(19-23)43-18-16-28-22(2)44-31(37-28)25-11-13-26(14-12-25)32(34,35)36/h4-14,19H,3,15-18,20-21H2,1-2H3
• InChIKey: MCHKNWWCQBCFJC-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 98.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.60
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate?

The IUPAC name of ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate (CID 87801871) is ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate.

What is the SMILES notation for ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate?

The canonical SMILES for ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate is CCOC(=O)C[As](Cc1cccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)S(=O)(=O)N1CCc2ccccc21.

What is the InChIKey of ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate?

The InChIKey is MCHKNWWCQBCFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32AsF3N2O6S/c1-3-42-30(39)21-33(45(40,41)38-17-15-24-8-4-5-10-29(24)38)20-23-7-6-9-27(19-23)43-18-16-28-22(2)44-31(37-28)25-11-13-26(14-12-25)32(34,35)36/h4-14,19H,3,15-18,20-21H2,1-2H3.

What are the key properties of ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate?

ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate has a molecular weight of 704.60 g/mol, XLogP of 6.32, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]arsanyl]acetate is sourced from PubChem (CID 87801871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).