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

C26H28N2O4 — CID 10342769

IUPAC2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(CC)cc3)oc2C)c1)C(=O)O
InChIInChI=1S/C26H28N2O4/c1-4-18-6-9-20(10-7-18)25-27-22(17(3)32-25)16-28-13-12-21-14-19(8-11-23(21)28)15-24(26(29)30)31-5-2/h6-14,24H,4-5,15-16H2,1-3H3,(H,29,30)
InChIKeyRTXIDZKNOYTSIW-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.25
Rot. Bonds9

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

2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (PubChem CID 10342769) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
PubChem CID10342769
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(CC)cc3)oc2C)c1)C(=O)O
InChIInChI=1S/C26H28N2O4/c1-4-18-6-9-20(10-7-18)25-27-22(17(3)32-25)16-28-13-12-21-14-19(8-11-23(21)28)15-24(26(29)30)31-5-2/h6-14,24H,4-5,15-16H2,1-3H3,(H,29,30)
InChIKeyRTXIDZKNOYTSIW-UHFFFAOYSA-N
XLogP5.25
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.25
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-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (CID 10342769) is 2-ethoxy-3-[1-[[2-(4-ethylphenyl)-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-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(CC)cc3)oc2C)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The InChIKey is RTXIDZKNOYTSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-4-18-6-9-20(10-7-18)25-27-22(17(3)32-25)16-28-13-12-21-14-19(8-11-23(21)28)15-24(26(29)30)31-5-2/h6-14,24H,4-5,15-16H2,1-3H3,(H,29,30).
What are the key properties of 2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.25, 9 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-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is sourced from PubChem (CID 10342769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).