3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid

C27H23N3O4 — CID 90133032

IUPAC3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(O)CC(c1ccc(OC(Cc2ccccc2)c2ccc3cc[nH]c3n2)cc1)c1ccon1
InChIInChI=1S/C27H23N3O4/c31-26(32)17-22(23-13-15-33-30-23)19-6-9-21(10-7-19)34-25(16-18-4-2-1-3-5-18)24-11-8-20-12-14-28-27(20)29-24/h1-15,22,25H,16-17H2,(H,28,29)(H,31,32)
InChIKeyGECOFKMYEQJVFM-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.52
Rot. Bonds9

About 3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid

3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid (PubChem CID 90133032) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid
PubChem CID90133032
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(O)CC(c1ccc(OC(Cc2ccccc2)c2ccc3cc[nH]c3n2)cc1)c1ccon1
InChIInChI=1S/C27H23N3O4/c31-26(32)17-22(23-13-15-33-30-23)19-6-9-21(10-7-19)34-25(16-18-4-2-1-3-5-18)24-11-8-20-12-14-28-27(20)29-24/h1-15,22,25H,16-17H2,(H,28,29)(H,31,32)
InChIKeyGECOFKMYEQJVFM-UHFFFAOYSA-N
XLogP5.52
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133120
(2S)-3-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanamide
CID 56888255
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
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CID 59300678
3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332600
3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid
CID 90132989
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CID 144624243
3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332531
1,4-bis(1,2-diphenylethoxy)benzene
CID 67207918
3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133167
(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid
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3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid (CID 90133032) is 3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid is O=C(O)CC(c1ccc(OC(Cc2ccccc2)c2ccc3cc[nH]c3n2)cc1)c1ccon1.
What is the InChIKey of 3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is GECOFKMYEQJVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c31-26(32)17-22(23-13-15-33-30-23)19-6-9-21(10-7-19)34-25(16-18-4-2-1-3-5-18)24-11-8-20-12-14-28-27(20)29-24/h1-15,22,25H,16-17H2,(H,28,29)(H,31,32).
What are the key properties of 3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid?
3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 453.50 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-oxazol-3-yl)-3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 90133032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).