3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid

C26H25F3N2O4 — CID 10254845

IUPAC3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid
SMILESCCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIInChI=1S/C26H25F3N2O4/c1-3-12-34-23(25(32)33)14-17-4-9-22-19(13-17)10-11-31(22)15-21-16(2)35-24(30-21)18-5-7-20(8-6-18)26(27,28)29/h4-11,13,23H,3,12,14-15H2,1-2H3,(H,32,33)
InChIKeySNELYVVCHDOVFP-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.09
Rot. Bonds9

About 3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid

3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid (PubChem CID 10254845) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid.

Molecular Properties

Compound Name3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid
PubChem CID10254845
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid
SMILESCCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIInChI=1S/C26H25F3N2O4/c1-3-12-34-23(25(32)33)14-17-4-9-22-19(13-17)10-11-31(22)15-21-16(2)35-24(30-21)18-5-7-20(8-6-18)26(27,28)29/h4-11,13,23H,3,12,14-15H2,1-2H3,(H,32,33)
InChIKeySNELYVVCHDOVFP-UHFFFAOYSA-N
XLogP6.09
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid?
The IUPAC name of 3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid (CID 10254845) is 3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid.
What is the SMILES notation for 3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid?
The canonical SMILES for 3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid is CCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O.
What is the InChIKey of 3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid?
The InChIKey is SNELYVVCHDOVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-3-12-34-23(25(32)33)14-17-4-9-22-19(13-17)10-11-31(22)15-21-16(2)35-24(30-21)18-5-7-20(8-6-18)26(27,28)29/h4-11,13,23H,3,12,14-15H2,1-2H3,(H,32,33).
What are the key properties of 3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid?
3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid has a molecular weight of 486.49 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid is sourced from PubChem (CID 10254845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).