3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid

C26H28N2O4 — CID 10455511

IUPAC3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(C)cc(C)c3)oc2C)c1)C(=O)O
InChIInChI=1S/C26H28N2O4/c1-5-31-24(26(29)30)14-19-6-7-23-20(13-19)8-9-28(23)15-22-18(4)32-25(27-22)21-11-16(2)10-17(3)12-21/h6-13,24H,5,14-15H2,1-4H3,(H,29,30)
InChIKeyDSKLBNZCCNQVBC-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.30
Rot. Bonds8

About 3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid

3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid (PubChem CID 10455511) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
PubChem CID10455511
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(C)cc(C)c3)oc2C)c1)C(=O)O
InChIInChI=1S/C26H28N2O4/c1-5-31-24(26(29)30)14-19-6-7-23-20(13-19)8-9-28(23)15-22-18(4)32-25(27-22)21-11-16(2)10-17(3)12-21/h6-13,24H,5,14-15H2,1-4H3,(H,29,30)
InChIKeyDSKLBNZCCNQVBC-UHFFFAOYSA-N
XLogP5.30
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid (CID 10455511) is 3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid is CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(C)cc(C)c3)oc2C)c1)C(=O)O.
What is the InChIKey of 3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
The InChIKey is DSKLBNZCCNQVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-5-31-24(26(29)30)14-19-6-7-23-20(13-19)8-9-28(23)15-22-18(4)32-25(27-22)21-11-16(2)10-17(3)12-21/h6-13,24H,5,14-15H2,1-4H3,(H,29,30).
What are the key properties of 3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10455511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).