2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid

C25H25FN2O4 — CID 10320822

IUPAC2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)c(C)c3)oc2C)c1)C(=O)O
InChIInChI=1S/C25H25FN2O4/c1-4-31-23(25(29)30)13-17-5-8-22-18(12-17)9-10-28(22)14-21-16(3)32-24(27-21)19-6-7-20(26)15(2)11-19/h5-12,23H,4,13-14H2,1-3H3,(H,29,30)
InChIKeyMMOLYSUHEKSQBL-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.13
Rot. Bonds8

About 2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid

2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (PubChem CID 10320822) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
PubChem CID10320822
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)c(C)c3)oc2C)c1)C(=O)O
InChIInChI=1S/C25H25FN2O4/c1-4-31-23(25(29)30)13-17-5-8-22-18(12-17)9-10-28(22)14-21-16(3)32-24(27-21)19-6-7-20(26)15(2)11-19/h5-12,23H,4,13-14H2,1-3H3,(H,29,30)
InChIKeyMMOLYSUHEKSQBL-UHFFFAOYSA-N
XLogP5.13
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (CID 10320822) is 2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)c(C)c3)oc2C)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The InChIKey is MMOLYSUHEKSQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-4-31-23(25(29)30)13-17-5-8-22-18(12-17)9-10-28(22)14-21-16(3)32-24(27-21)19-6-7-20(26)15(2)11-19/h5-12,23H,4,13-14H2,1-3H3,(H,29,30).
What are the key properties of 2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid has a molecular weight of 436.48 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[1-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is sourced from PubChem (CID 10320822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).