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

C22H17F3N2O3 — CID 11553410

IUPAC2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2c(CC(=O)O)cccc21
InChIInChI=1S/C22H17F3N2O3/c1-13-19(30-21(26-13)14-5-7-16(8-6-14)22(23,24)25)12-27-10-9-17-15(11-20(28)29)3-2-4-18(17)27/h2-10H,11-12H2,1H3,(H,28,29)
InChIKeyVGLQGYTZXBWFGV-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.30
Rot. Bonds5

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

2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid (PubChem CID 11553410) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid
PubChem CID11553410
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2c(CC(=O)O)cccc21
InChIInChI=1S/C22H17F3N2O3/c1-13-19(30-21(26-13)14-5-7-16(8-6-14)22(23,24)25)12-27-10-9-17-15(11-20(28)29)3-2-4-18(17)27/h2-10H,11-12H2,1H3,(H,28,29)
InChIKeyVGLQGYTZXBWFGV-UHFFFAOYSA-N
XLogP5.30
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid with MolForge

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Related Compounds

PD-0333941
CID 10134976
(2s)-3-{4-[3-(5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)propyl]phenyl}-2-(1h-Pyrrol-1-Yl)propanoic Acid
CID 24963031
Phenylpropanoic acid derivative, 40
CID 25014794
Phenylpropanoic acid derivative, 28
CID 44263416
Phenylpropanoic acid derivative, 75
CID 44263428
6-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
CID 70688066
2-ethoxy-3-(1-((5-methyl-2-o-tolyloxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10070650
2-isopropoxy-3-(1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10096908
2-ethoxy-3-(1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10254209
3-(1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)-2-propoxypropanoic acid
CID 10254845
2-ethoxy-3-(1-((2-(4-fluoro-3-methylphenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10320822
2-ethoxy-3-(1-((2-(4-ethylphenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10342769

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid (CID 11553410) is 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2c(CC(=O)O)cccc21.
What is the InChIKey of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid?
The InChIKey is VGLQGYTZXBWFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c1-13-19(30-21(26-13)14-5-7-16(8-6-14)22(23,24)25)12-27-10-9-17-15(11-20(28)29)3-2-4-18(17)27/h2-10H,11-12H2,1H3,(H,28,29).
What are the key properties of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid?
2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid has a molecular weight of 414.38 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid is sourced from PubChem (CID 11553410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).