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

C26H28N2O6 — CID 10412116

IUPAC3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O
InChIInChI=1S/C26H28N2O6/c1-5-33-24(26(29)30)11-17-6-7-23-18(10-17)8-9-28(23)15-22-16(2)34-25(27-22)19-12-20(31-3)14-21(13-19)32-4/h6-10,12-14,24H,5,11,15H2,1-4H3,(H,29,30)
InChIKeyPMZZWDLQGMUYFU-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.70
Rot. Bonds10

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

3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid (PubChem CID 10412116) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
PubChem CID10412116
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O
InChIInChI=1S/C26H28N2O6/c1-5-33-24(26(29)30)11-17-6-7-23-18(10-17)8-9-28(23)15-22-16(2)34-25(27-22)19-12-20(31-3)14-21(13-19)32-4/h6-10,12-14,24H,5,11,15H2,1-4H3,(H,29,30)
InChIKeyPMZZWDLQGMUYFU-UHFFFAOYSA-N
XLogP4.70
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-6-yl]-2-ethoxypropanoic acid
CID 11754179
(2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate
CID 159300451
(2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
CID 10094343
2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
CID 10027350
3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid
CID 18003571
(2S)-2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10273971
2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid
CID 10005008
2-ethoxy-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]propanoic acid
CID 19746204
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-4-yl]-2-ethoxypropanoic acid
CID 10478320
2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 18003547
2-ethoxy-3-[2-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 22273882

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid (CID 10412116) is 3-[1-[[2-(3,5-dimethoxyphenyl)-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-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid is CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O.
What is the InChIKey of 3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
The InChIKey is PMZZWDLQGMUYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-5-33-24(26(29)30)11-17-6-7-23-18(10-17)8-9-28(23)15-22-16(2)34-25(27-22)19-12-20(31-3)14-21(13-19)32-4/h6-10,12-14,24H,5,11,15H2,1-4H3,(H,29,30).
What are the key properties of 3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid has a molecular weight of 464.52 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10412116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).