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

C26H28N2O4 — CID 10094343

IUPAC(2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
SMILESCCO[C@H](Cc1ccc2c(ccn2Cc2nc(-c3ccc(CC)cc3)oc2C)c1)C(=O)O
InChIInChI=1S/C26H28N2O4/c1-4-18-6-9-20(10-7-18)25-27-22(17(3)32-25)16-28-13-12-21-14-19(8-11-23(21)28)15-24(26(29)30)31-5-2/h6-14,24H,4-5,15-16H2,1-3H3,(H,29,30)/t24-/m1/s1
InChIKeyRTXIDZKNOYTSIW-XMMPIXPASA-N
MW432.52 g/mol
LogP5.25
Rot. Bonds9

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

(2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (PubChem CID 10094343) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
PubChem CID10094343
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
SMILESCCO[C@H](Cc1ccc2c(ccn2Cc2nc(-c3ccc(CC)cc3)oc2C)c1)C(=O)O
InChIInChI=1S/C26H28N2O4/c1-4-18-6-9-20(10-7-18)25-27-22(17(3)32-25)16-28-13-12-21-14-19(8-11-23(21)28)15-24(26(29)30)31-5-2/h6-14,24H,4-5,15-16H2,1-3H3,(H,29,30)/t24-/m1/s1
InChIKeyRTXIDZKNOYTSIW-XMMPIXPASA-N
XLogP5.25
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
CID 10412116
3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-6-yl]-2-ethoxypropanoic acid
CID 11754179
2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
CID 10027350
(2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate
CID 159300451
2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid
CID 10005008
2-ethoxy-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]propanoic acid
CID 19746204
(2S)-2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10273971
3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-4-yl]-2-ethoxypropanoic acid
CID 10478320
2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 18003547
2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid
CID 160623624
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 6620480
(2S)-2-ethoxy-3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10201568

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The IUPAC name of (2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (CID 10094343) is (2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.
What is the SMILES notation for (2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The canonical SMILES for (2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is CCO[C@H](Cc1ccc2c(ccn2Cc2nc(-c3ccc(CC)cc3)oc2C)c1)C(=O)O.
What is the InChIKey of (2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The InChIKey is RTXIDZKNOYTSIW-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28N2O4/c1-4-18-6-9-20(10-7-18)25-27-22(17(3)32-25)16-28-13-12-21-14-19(8-11-23(21)28)15-24(26(29)30)31-5-2/h6-14,24H,4-5,15-16H2,1-3H3,(H,29,30)/t24-/m1/s1.
What are the key properties of (2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
(2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxy-3-[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is sourced from PubChem (CID 10094343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).