[2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate

C48H40F6N4O7 — CID 91414193

About [2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate

[2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate (PubChem CID 91414193) has the molecular formula C48H40F6N4O7 and a molecular weight of 898.86 g/mol. Its IUPAC name is [2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate.

Molecular Properties

• Compound Name: [2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate
• PubChem CID: 91414193
• Molecular Formula: C48H40F6N4O7
• Molecular Weight: 898.86 g/mol
• Exact Mass: 898.28
• IUPAC Name: [2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate
• SMILES: Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C(C)COc1ccc2c(ccn2CC(=O)OC(=O)Cn2ccc3cc(OCC(C)c4nc(-c5ccc(C(F)(F)F)cc5)oc4C)ccc32)c1
• InChI: InChI=1S/C48H40F6N4O7/c1-27(43-29(3)63-45(55-43)31-5-9-35(10-6-31)47(49,50)51)25-61-37-13-15-39-33(21-37)17-19-57(39)23-41(59)65-42(60)24-58-20-18-34-22-38(14-16-40(34)58)62-26-28(2)44-30(4)64-46(56-44)32-7-11-36(12-8-32)48(52,53)54/h5-22,27-28H,23-26H2,1-4H3
• InChIKey: XRZWGEKDYMCVJA-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 123.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.86
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate?

The IUPAC name of [2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate (CID 91414193) is [2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate.

What is the SMILES notation for [2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate?

The canonical SMILES for [2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C(C)COc1ccc2c(ccn2CC(=O)OC(=O)Cn2ccc3cc(OCC(C)c4nc(-c5ccc(C(F)(F)F)cc5)oc4C)ccc32)c1.

What is the InChIKey of [2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate?

The InChIKey is XRZWGEKDYMCVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F6N4O7/c1-27(43-29(3)63-45(55-43)31-5-9-35(10-6-31)47(49,50)51)25-61-37-13-15-39-33(21-37)17-19-57(39)23-41(59)65-42(60)24-58-20-18-34-22-38(14-16-40(34)58)62-26-28(2)44-30(4)64-46(56-44)32-7-11-36(12-8-32)48(52,53)54/h5-22,27-28H,23-26H2,1-4H3.

What are the key properties of [2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate?

[2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate has a molecular weight of 898.86 g/mol, XLogP of 11.70, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetyl] 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetate is sourced from PubChem (CID 91414193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).