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

C24H21F3N2O4 — CID 11442504

IUPAC2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2c(ccn2C(C)(C)C(=O)O)c1
InChIInChI=1S/C24H21F3N2O4/c1-14-19(28-21(33-14)15-4-6-17(7-5-15)24(25,26)27)13-32-18-8-9-20-16(12-18)10-11-29(20)23(2,3)22(30)31/h4-12H,13H2,1-3H3,(H,30,31)
InChIKeyQMJCZINRSVHSEI-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.02
Rot. Bonds6

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

2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid (PubChem CID 11442504) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
PubChem CID11442504
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2c(ccn2C(C)(C)C(=O)O)c1
InChIInChI=1S/C24H21F3N2O4/c1-14-19(28-21(33-14)15-4-6-17(7-5-15)24(25,26)27)13-32-18-8-9-20-16(12-18)10-11-29(20)23(2,3)22(30)31/h4-12H,13H2,1-3H3,(H,30,31)
InChIKeyQMJCZINRSVHSEI-UHFFFAOYSA-N
XLogP6.02
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]-2-methylpropanoic acid
CID 11213909
2-[5-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]acetic acid
CID 11270717
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]ethanone
CID 10595616
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-1-one
CID 10572402
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-one
CID 67695187
3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
CID 11487863
2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 69361212
2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid
CID 11155355
2-[dimethylsulfamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 11504651
2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetic acid
CID 11419744
1-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 69171905
[2-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methanol
CID 10763682

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid (CID 11442504) is 2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2c(ccn2C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid?
The InChIKey is QMJCZINRSVHSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-14-19(28-21(33-14)15-4-6-17(7-5-15)24(25,26)27)13-32-18-8-9-20-16(12-18)10-11-29(20)23(2,3)22(30)31/h4-12H,13H2,1-3H3,(H,30,31).
What are the key properties of 2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid?
2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid has a molecular weight of 458.44 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 11442504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).