3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid

C23H19F3N2O3 — CID 11704619

IUPAC3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2ccc(CCC(=O)O)cc21
InChIInChI=1S/C23H19F3N2O3/c1-14-20(31-22(27-14)17-5-7-18(8-6-17)23(24,25)26)13-28-11-10-16-4-2-15(12-19(16)28)3-9-21(29)30/h2,4-8,10-12H,3,9,13H2,1H3,(H,29,30)
InChIKeyHHVNPUBYSQHYHJ-UHFFFAOYSA-N
MW428.41 g/mol
LogP5.69
Rot. Bonds6

About 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid

3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid (PubChem CID 11704619) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid
PubChem CID11704619
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2ccc(CCC(=O)O)cc21
InChIInChI=1S/C23H19F3N2O3/c1-14-20(31-22(27-14)17-5-7-18(8-6-17)23(24,25)26)13-28-11-10-16-4-2-15(12-19(16)28)3-9-21(29)30/h2,4-8,10-12H,3,9,13H2,1H3,(H,29,30)
InChIKeyHHVNPUBYSQHYHJ-UHFFFAOYSA-N
XLogP5.69
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

PD-0333941
CID 10134976
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-pyrrol-1-yl-propionic acid
CID 9866595
Phenylpropanoic acid derivative, 17d
CID 10223583
(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, 66
CID 44263426
Phenylpropanoic acid derivative, 17e
CID 44246274
Phenylpropanoic acid derivative, 55
CID 10296059
Phenylpropanoic acid derivative, 29
CID 44263417
Phenylpropanoic acid derivative, 74
CID 44263427
Phenylpropanoic acid derivative, 75
CID 44263428

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid?
The IUPAC name of 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid (CID 11704619) is 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid?
The canonical SMILES for 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2ccc(CCC(=O)O)cc21.
What is the InChIKey of 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid?
The InChIKey is HHVNPUBYSQHYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-14-20(31-22(27-14)17-5-7-18(8-6-17)23(24,25)26)13-28-11-10-16-4-2-15(12-19(16)28)3-9-21(29)30/h2,4-8,10-12H,3,9,13H2,1H3,(H,29,30).
What are the key properties of 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid?
3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid has a molecular weight of 428.41 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]propanoic acid is sourced from PubChem (CID 11704619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).