2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

C22H21N3O4 — CID 134808785

IUPAC2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCc1noc(C)c1-c1cccc(CCOc2cnc3c(ccn3CC(=O)O)c2)c1
InChIInChI=1S/C22H21N3O4/c1-14-21(15(2)29-24-14)17-5-3-4-16(10-17)7-9-28-19-11-18-6-8-25(13-20(26)27)22(18)23-12-19/h3-6,8,10-12H,7,9,13H2,1-2H3,(H,26,27)
InChIKeyOLFCYAPMMFAWDE-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.01
Rot. Bonds7

About 2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (PubChem CID 134808785) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
PubChem CID134808785
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCc1noc(C)c1-c1cccc(CCOc2cnc3c(ccn3CC(=O)O)c2)c1
InChIInChI=1S/C22H21N3O4/c1-14-21(15(2)29-24-14)17-5-3-4-16(10-17)7-9-28-19-11-18-6-8-25(13-20(26)27)22(18)23-12-19/h3-6,8,10-12H,7,9,13H2,1-2H3,(H,26,27)
InChIKeyOLFCYAPMMFAWDE-UHFFFAOYSA-N
XLogP4.01
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (CID 134808785) is 2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is Cc1noc(C)c1-c1cccc(CCOc2cnc3c(ccn3CC(=O)O)c2)c1.
What is the InChIKey of 2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The InChIKey is OLFCYAPMMFAWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-21(15(2)29-24-14)17-5-3-4-16(10-17)7-9-28-19-11-18-6-8-25(13-20(26)27)22(18)23-12-19/h3-6,8,10-12H,7,9,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid has a molecular weight of 391.43 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 134808785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).