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

C27H30N2O4 — CID 10343538

IUPAC2-ethoxy-3-[1-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)C)cc3)oc2C)c1)C(=O)O
InChIInChI=1S/C27H30N2O4/c1-5-32-25(27(30)31)15-19-6-11-24-22(14-19)12-13-29(24)16-23-18(4)33-26(28-23)21-9-7-20(8-10-21)17(2)3/h6-14,17,25H,5,15-16H2,1-4H3,(H,30,31)
InChIKeyUDXHXODNGSKQKU-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.81
Rot. Bonds9

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

2-ethoxy-3-[1-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (PubChem CID 10343538) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-ethoxy-3-[1-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[1-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
PubChem CID10343538
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name2-ethoxy-3-[1-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)C)cc3)oc2C)c1)C(=O)O
InChIInChI=1S/C27H30N2O4/c1-5-32-25(27(30)31)15-19-6-11-24-22(14-19)12-13-29(24)16-23-18(4)33-26(28-23)21-9-7-20(8-10-21)17(2)3/h6-14,17,25H,5,15-16H2,1-4H3,(H,30,31)
InChIKeyUDXHXODNGSKQKU-UHFFFAOYSA-N
XLogP5.81
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.81
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-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[1-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (CID 10343538) is 2-ethoxy-3-[1-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[1-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[1-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)C)cc3)oc2C)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[1-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The InChIKey is UDXHXODNGSKQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-5-32-25(27(30)31)15-19-6-11-24-22(14-19)12-13-29(24)16-23-18(4)33-26(28-23)21-9-7-20(8-10-21)17(2)3/h6-14,17,25H,5,15-16H2,1-4H3,(H,30,31).
What are the key properties of 2-ethoxy-3-[1-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
2-ethoxy-3-[1-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid has a molecular weight of 446.55 g/mol, XLogP of 5.81, 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-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is sourced from PubChem (CID 10343538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).