2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid

C24H21F3N2O4 — CID 11604964

IUPAC2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2cccc(OC(C)(C)C(=O)O)c21
InChIInChI=1S/C24H21F3N2O4/c1-14-19(32-21(28-14)16-7-9-17(10-8-16)24(25,26)27)13-29-12-11-15-5-4-6-18(20(15)29)33-23(2,3)22(30)31/h4-12H,13H2,1-3H3,(H,30,31)
InChIKeyQUPDVKSQJLRQMF-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.91
Rot. Bonds6

About 2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid

2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid (PubChem CID 11604964) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid
PubChem CID11604964
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2cccc(OC(C)(C)C(=O)O)c21
InChIInChI=1S/C24H21F3N2O4/c1-14-19(32-21(28-14)16-7-9-17(10-8-16)24(25,26)27)13-29-12-11-15-5-4-6-18(20(15)29)33-23(2,3)22(30)31/h4-12H,13H2,1-3H3,(H,30,31)
InChIKeyQUPDVKSQJLRQMF-UHFFFAOYSA-N
XLogP5.91
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 ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid?
The IUPAC name of 2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid (CID 11604964) is 2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid.
What is the SMILES notation for 2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid?
The canonical SMILES for 2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2cccc(OC(C)(C)C(=O)O)c21.
What is the InChIKey of 2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid?
The InChIKey is QUPDVKSQJLRQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-14-19(32-21(28-14)16-7-9-17(10-8-16)24(25,26)27)13-29-12-11-15-5-4-6-18(20(15)29)33-23(2,3)22(30)31/h4-12H,13H2,1-3H3,(H,30,31).
What are the key properties of 2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid?
2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid has a molecular weight of 458.44 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxypropanoic acid is sourced from PubChem (CID 11604964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).