2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C19H17N5O2 — CID 71225700

IUPAC2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccccc3Cn3ccnn3)c2n1
InChIInChI=1S/C19H17N5O2/c1-13-6-7-16-15(10-18(25)26)12-24(19(16)21-13)17-5-3-2-4-14(17)11-23-9-8-20-22-23/h2-9,12H,10-11H2,1H3,(H,25,26)
InChIKeyYXXWYWNCMGKWSI-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.60
Rot. Bonds5

About 2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225700) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225700
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccccc3Cn3ccnn3)c2n1
InChIInChI=1S/C19H17N5O2/c1-13-6-7-16-15(10-18(25)26)12-24(19(16)21-13)17-5-3-2-4-14(17)11-23-9-8-20-22-23/h2-9,12H,10-11H2,1H3,(H,25,26)
InChIKeyYXXWYWNCMGKWSI-UHFFFAOYSA-N
XLogP2.60
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225700) is 2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc2c(CC(=O)O)cn(-c3ccccc3Cn3ccnn3)c2n1.
What is the InChIKey of 2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is YXXWYWNCMGKWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-13-6-7-16-15(10-18(25)26)12-24(19(16)21-13)17-5-3-2-4-14(17)11-23-9-8-20-22-23/h2-9,12H,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 347.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).