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

C25H26N2O4 — CID 10047627

IUPAC2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid
SMILESCCOC(Cc1cccc2c1ccn2CCc1nc(-c2ccccc2)oc1C)C(=O)O
InChIInChI=1S/C25H26N2O4/c1-3-30-23(25(28)29)16-19-10-7-11-22-20(19)12-14-27(22)15-13-21-17(2)31-24(26-21)18-8-5-4-6-9-18/h4-12,14,23H,3,13,15-16H2,1-2H3,(H,28,29)
InChIKeyXAGKAHDCKRCLLG-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.88
Rot. Bonds9

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

2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid (PubChem CID 10047627) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid
PubChem CID10047627
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid
SMILESCCOC(Cc1cccc2c1ccn2CCc1nc(-c2ccccc2)oc1C)C(=O)O
InChIInChI=1S/C25H26N2O4/c1-3-30-23(25(28)29)16-19-10-7-11-22-20(19)12-14-27(22)15-13-21-17(2)31-24(26-21)18-8-5-4-6-9-18/h4-12,14,23H,3,13,15-16H2,1-2H3,(H,28,29)
InChIKeyXAGKAHDCKRCLLG-UHFFFAOYSA-N
XLogP4.88
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 9549225
PD-0333941
CID 10134976
3-(1-((2-(3-chlorophenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 9980586
2-methoxy-3-(1-((5-methyl-2-phenyloxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10023279
2-ethoxy-3-(1-((2-(2-isopropoxyphenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10027350
2-ethoxy-3-(1-((5-methyl-2-o-tolyloxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10070650
3-(1-((2-(4-tert-butylphenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 10072967
2-ethoxy-3-(2-methyl-1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10096907
2-isopropoxy-3-(1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10096908
3-(1-((2-(2-chlorophenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 10252612
2-ethoxy-3-(1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10254209
3-(1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)-2-propoxypropanoic acid
CID 10254845

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid (CID 10047627) is 2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid is CCOC(Cc1cccc2c1ccn2CCc1nc(-c2ccccc2)oc1C)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid?
The InChIKey is XAGKAHDCKRCLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-3-30-23(25(28)29)16-19-10-7-11-22-20(19)12-14-27(22)15-13-21-17(2)31-24(26-21)18-8-5-4-6-9-18/h4-12,14,23H,3,13,15-16H2,1-2H3,(H,28,29).
What are the key properties of 2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid?
2-ethoxy-3-[1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.88, 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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]indol-4-yl]propanoic acid is sourced from PubChem (CID 10047627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).