2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C19H17N5O2 — CID 67219856

IUPAC2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(-n2cncn2)cc1
InChIInChI=1S/C19H17N5O2/c1-13-17(9-18(25)26)16-3-2-8-21-19(16)23(13)10-14-4-6-15(7-5-14)24-12-20-11-22-24/h2-8,11-12H,9-10H2,1H3,(H,25,26)
InChIKeyXUIJEVQQQSIALI-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.60
Rot. Bonds5

About 2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 67219856) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID67219856
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(-n2cncn2)cc1
InChIInChI=1S/C19H17N5O2/c1-13-17(9-18(25)26)16-3-2-8-21-19(16)23(13)10-14-4-6-15(7-5-14)24-12-20-11-22-24/h2-8,11-12H,9-10H2,1H3,(H,25,26)
InChIKeyXUIJEVQQQSIALI-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

Analyze 2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid with MolForge

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Related Compounds

2-[1-[(4-aminophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11673768
2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11674088
2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 16749864
2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219287
2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11507937
2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11688914
2-[2-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11566711
2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 139409294
2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11545911
2-(6-methyl-3-pyridinyl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167895237
2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219800
3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295872

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 67219856) is 2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is XUIJEVQQQSIALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-13-17(9-18(25)26)16-3-2-8-21-19(16)23(13)10-14-4-6-15(7-5-14)24-12-20-11-22-24/h2-8,11-12H,9-10H2,1H3,(H,25,26).
What are the key properties of 2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]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-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 67219856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).