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

C21H20N4O3 — CID 134811091

IUPAC2-[5-[2-[3-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCn1nccc1-c1cccc(CCOc2cnc3c(ccn3CC(=O)O)c2)c1
InChIInChI=1S/C21H20N4O3/c1-24-19(5-8-23-24)16-4-2-3-15(11-16)7-10-28-18-12-17-6-9-25(14-20(26)27)21(17)22-13-18/h2-6,8-9,11-13H,7,10,14H2,1H3,(H,26,27)
InChIKeyFOFPUSITTDWKOE-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.14
Rot. Bonds7

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

2-[5-[2-[3-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (PubChem CID 134811091) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[5-[2-[3-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[3-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
PubChem CID134811091
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-[5-[2-[3-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCn1nccc1-c1cccc(CCOc2cnc3c(ccn3CC(=O)O)c2)c1
InChIInChI=1S/C21H20N4O3/c1-24-19(5-8-23-24)16-4-2-3-15(11-16)7-10-28-18-12-17-6-9-25(14-20(26)27)21(17)22-13-18/h2-6,8-9,11-13H,7,10,14H2,1H3,(H,26,27)
InChIKeyFOFPUSITTDWKOE-UHFFFAOYSA-N
XLogP3.14
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.14
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-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[3-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (CID 134811091) is 2-[5-[2-[3-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[3-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[3-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is Cn1nccc1-c1cccc(CCOc2cnc3c(ccn3CC(=O)O)c2)c1.
What is the InChIKey of 2-[5-[2-[3-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The InChIKey is FOFPUSITTDWKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-24-19(5-8-23-24)16-4-2-3-15(11-16)7-10-28-18-12-17-6-9-25(14-20(26)27)21(17)22-13-18/h2-6,8-9,11-13H,7,10,14H2,1H3,(H,26,27).
What are the key properties of 2-[5-[2-[3-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
2-[5-[2-[3-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid has a molecular weight of 376.42 g/mol, XLogP of 3.14, 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-(2-methylpyrazol-3-yl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 134811091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).