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

C25H26N2O4 — CID 10070650

IUPAC2-ethoxy-3-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3C)oc2C)c1)C(=O)O
InChIInChI=1S/C25H26N2O4/c1-4-30-23(25(28)29)14-18-9-10-22-19(13-18)11-12-27(22)15-21-17(3)31-24(26-21)20-8-6-5-7-16(20)2/h5-13,23H,4,14-15H2,1-3H3,(H,28,29)
InChIKeyQWORIWQTCIYNKN-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.99
Rot. Bonds8

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

2-ethoxy-3-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (PubChem CID 10070650) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-ethoxy-3-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
PubChem CID10070650
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name2-ethoxy-3-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3C)oc2C)c1)C(=O)O
InChIInChI=1S/C25H26N2O4/c1-4-30-23(25(28)29)14-18-9-10-22-19(13-18)11-12-27(22)15-21-17(3)31-24(26-21)20-8-6-5-7-16(20)2/h5-13,23H,4,14-15H2,1-3H3,(H,28,29)
InChIKeyQWORIWQTCIYNKN-UHFFFAOYSA-N
XLogP4.99
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.99
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-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (CID 10070650) is 2-ethoxy-3-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3C)oc2C)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The InChIKey is QWORIWQTCIYNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-4-30-23(25(28)29)14-18-9-10-22-19(13-18)11-12-27(22)15-21-17(3)31-24(26-21)20-8-6-5-7-16(20)2/h5-13,23H,4,14-15H2,1-3H3,(H,28,29).
What are the key properties of 2-ethoxy-3-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
2-ethoxy-3-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.99, 8 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-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is sourced from PubChem (CID 10070650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).