2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid

C16H13N5O3 — CID 166063210

IUPAC2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid
SMILESN#Cc1cn(C2CCOC2)c2ccc(-n3ncc(C(=O)O)n3)cc12
InChIInChI=1S/C16H13N5O3/c17-6-10-8-20(12-3-4-24-9-12)15-2-1-11(5-13(10)15)21-18-7-14(19-21)16(22)23/h1-2,5,7-8,12H,3-4,9H2,(H,22,23)
InChIKeyZEKTUCALFBEREQ-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.75
Rot. Bonds3

About 2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid

2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid (PubChem CID 166063210) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid
PubChem CID166063210
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid
SMILESN#Cc1cn(C2CCOC2)c2ccc(-n3ncc(C(=O)O)n3)cc12
InChIInChI=1S/C16H13N5O3/c17-6-10-8-20(12-3-4-24-9-12)15-2-1-11(5-13(10)15)21-18-7-14(19-21)16(22)23/h1-2,5,7-8,12H,3-4,9H2,(H,22,23)
InChIKeyZEKTUCALFBEREQ-UHFFFAOYSA-N
XLogP1.75
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Tigulixostat
CID 51039100
1-[3-Cyano-1-(cyclopropylmethyl)indol-5-yl]pyrazole-4-carboxylic acid
CID 51352995
1-(3-Cyano-1-cyclopropylindol-5-yl)pyrazole-4-carboxylic acid
CID 51352996
1-[3-Cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid
CID 51352997
1-[3-Cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid
CID 51353054
1-[3-Cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid
CID 51353055
1-(1-Butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid
CID 51353056
1-(3-Cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid
CID 51353057
1-(3-Cyano-1-cyclopentylindol-5-yl)pyrazole-4-carboxylic acid
CID 51353058
1-[3-Cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid
CID 51353059
1-[3-Cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid
CID 51353060
1-(3-Cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid
CID 51353122

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid (CID 166063210) is 2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid is N#Cc1cn(C2CCOC2)c2ccc(-n3ncc(C(=O)O)n3)cc12.
What is the InChIKey of 2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid?
The InChIKey is ZEKTUCALFBEREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c17-6-10-8-20(12-3-4-24-9-12)15-2-1-11(5-13(10)15)21-18-7-14(19-21)16(22)23/h1-2,5,7-8,12H,3-4,9H2,(H,22,23).
What are the key properties of 2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid?
2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid has a molecular weight of 323.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-(oxolan-3-yl)indol-5-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 166063210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).