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

C26H28N2O4 — CID 10455509

IUPAC2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid
SMILESCCOC(Cc1cccc2c1ccn2CCCc1nc(-c2ccccc2)oc1C)C(=O)O
InChIInChI=1S/C26H28N2O4/c1-3-31-24(26(29)30)17-20-11-7-13-23-21(20)14-16-28(23)15-8-12-22-18(2)32-25(27-22)19-9-5-4-6-10-19/h4-7,9-11,13-14,16,24H,3,8,12,15,17H2,1-2H3,(H,29,30)
InChIKeyDKDATBYVPQYIRT-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.27
Rot. Bonds10

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

2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid (PubChem CID 10455509) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid
PubChem CID10455509
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid
SMILESCCOC(Cc1cccc2c1ccn2CCCc1nc(-c2ccccc2)oc1C)C(=O)O
InChIInChI=1S/C26H28N2O4/c1-3-31-24(26(29)30)17-20-11-7-13-23-21(20)14-16-28(23)15-8-12-22-18(2)32-25(27-22)19-9-5-4-6-10-19/h4-7,9-11,13-14,16,24H,3,8,12,15,17H2,1-2H3,(H,29,30)
InChIKeyDKDATBYVPQYIRT-UHFFFAOYSA-N
XLogP5.27
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.27
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-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid (CID 10455509) is 2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid is CCOC(Cc1cccc2c1ccn2CCCc1nc(-c2ccccc2)oc1C)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid?
The InChIKey is DKDATBYVPQYIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-31-24(26(29)30)17-20-11-7-13-23-21(20)14-16-28(23)15-8-12-22-18(2)32-25(27-22)19-9-5-4-6-10-19/h4-7,9-11,13-14,16,24H,3,8,12,15,17H2,1-2H3,(H,29,30).
What are the key properties of 2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid?
2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indol-4-yl]propanoic acid is sourced from PubChem (CID 10455509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).