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

C28H32N2O4 — CID 10072967

IUPAC3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)c1)C(=O)O
InChIInChI=1S/C28H32N2O4/c1-6-33-25(27(31)32)16-19-7-12-24-21(15-19)13-14-30(24)17-23-18(2)34-26(29-23)20-8-10-22(11-9-20)28(3,4)5/h7-15,25H,6,16-17H2,1-5H3,(H,31,32)
InChIKeyFVPCEABQEUPZJE-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.98
Rot. Bonds8

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

3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid (PubChem CID 10072967) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
PubChem CID10072967
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)c1)C(=O)O
InChIInChI=1S/C28H32N2O4/c1-6-33-25(27(31)32)16-19-7-12-24-21(15-19)13-14-30(24)17-23-18(2)34-26(29-23)20-8-10-22(11-9-20)28(3,4)5/h7-15,25H,6,16-17H2,1-5H3,(H,31,32)
InChIKeyFVPCEABQEUPZJE-UHFFFAOYSA-N
XLogP5.98
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.98
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
(2s)-3-{4-[3-(5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)propyl]phenyl}-2-(1h-Pyrrol-1-Yl)propanoic Acid
CID 24963031
Phenylpropanoic acid derivative, 40
CID 25014794
Phenylpropanoic acid derivative, 74
CID 44263427
Phenylpropanoic acid derivative, 75
CID 44263428
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid (CID 10072967) is 3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid is CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)c1)C(=O)O.
What is the InChIKey of 3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
The InChIKey is FVPCEABQEUPZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-6-33-25(27(31)32)16-19-7-12-24-21(15-19)13-14-30(24)17-23-18(2)34-26(29-23)20-8-10-22(11-9-20)28(3,4)5/h7-15,25H,6,16-17H2,1-5H3,(H,31,32).
What are the key properties of 3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid has a molecular weight of 460.57 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10072967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).