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

C24H24N2O4 — CID 70692364

IUPAC(2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid
SMILESCCO[C@@H](Cc1cccc2c1ccn2Cc1nc(-c2ccccc2)oc1C)C(=O)O
InChIInChI=1S/C24H24N2O4/c1-3-29-22(24(27)28)14-18-10-7-11-21-19(18)12-13-26(21)15-20-16(2)30-23(25-20)17-8-5-4-6-9-17/h4-13,22H,3,14-15H2,1-2H3,(H,27,28)/t22-/m0/s1
InChIKeyKOXPFQLGGZYKBZ-QFIPXVFZSA-N
MW404.47 g/mol
LogP4.69
Rot. Bonds8

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

(2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid (PubChem CID 70692364) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid
PubChem CID70692364
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid
SMILESCCO[C@@H](Cc1cccc2c1ccn2Cc1nc(-c2ccccc2)oc1C)C(=O)O
InChIInChI=1S/C24H24N2O4/c1-3-29-22(24(27)28)14-18-10-7-11-21-19(18)12-13-26(21)15-20-16(2)30-23(25-20)17-8-5-4-6-9-17/h4-13,22H,3,14-15H2,1-2H3,(H,27,28)/t22-/m0/s1
InChIKeyKOXPFQLGGZYKBZ-QFIPXVFZSA-N
XLogP4.69
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.69
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
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
3-(1-((2-(4-tert-butylphenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 10072967
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
3-(1-((2-(2-chlorophenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 10252612
2-ethoxy-3-(1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10254209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid (CID 70692364) is (2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid is CCO[C@@H](Cc1cccc2c1ccn2Cc1nc(-c2ccccc2)oc1C)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid?
The InChIKey is KOXPFQLGGZYKBZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-3-29-22(24(27)28)14-18-10-7-11-21-19(18)12-13-26(21)15-20-16(2)30-23(25-20)17-8-5-4-6-9-17/h4-13,22H,3,14-15H2,1-2H3,(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid?
(2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid is sourced from PubChem (CID 70692364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).