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

C23H19F3N2O4 — CID 11224567

IUPAC2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc2c(ccn2C(C)C(=O)O)c1
InChIInChI=1S/C23H19F3N2O4/c1-13-20(32-21(27-13)15-3-5-17(6-4-15)23(24,25)26)12-31-18-7-8-19-16(11-18)9-10-28(19)14(2)22(29)30/h3-11,14H,12H2,1-2H3,(H,29,30)
InChIKeyBPFCVUDVZCLMQS-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.85
Rot. Bonds6

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

2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid (PubChem CID 11224567) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid
PubChem CID11224567
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc2c(ccn2C(C)C(=O)O)c1
InChIInChI=1S/C23H19F3N2O4/c1-13-20(32-21(27-13)15-3-5-17(6-4-15)23(24,25)26)12-31-18-7-8-19-16(11-18)9-10-28(19)14(2)22(29)30/h3-11,14H,12H2,1-2H3,(H,29,30)
InChIKeyBPFCVUDVZCLMQS-UHFFFAOYSA-N
XLogP5.85
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid (CID 11224567) is 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc2c(ccn2C(C)C(=O)O)c1.
What is the InChIKey of 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid?
The InChIKey is BPFCVUDVZCLMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-13-20(32-21(27-13)15-3-5-17(6-4-15)23(24,25)26)12-31-18-7-8-19-16(11-18)9-10-28(19)14(2)22(29)30/h3-11,14H,12H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid?
2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid has a molecular weight of 444.41 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 11224567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).