1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid

C14H11N5O2 — CID 107918515

IUPAC1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid
SMILESN#Cc1cccc2c1ccn2CCn1cc(C(=O)O)nn1
InChIInChI=1S/C14H11N5O2/c15-8-10-2-1-3-13-11(10)4-5-18(13)6-7-19-9-12(14(20)21)16-17-19/h1-5,9H,6-7H2,(H,20,21)
InChIKeyCAVAYIDSEKDMDO-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.50
Rot. Bonds4

About 1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid

1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 107918515) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID107918515
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid
SMILESN#Cc1cccc2c1ccn2CCn1cc(C(=O)O)nn1
InChIInChI=1S/C14H11N5O2/c15-8-10-2-1-3-13-11(10)4-5-18(13)6-7-19-9-12(14(20)21)16-17-19/h1-5,9H,6-7H2,(H,20,21)
InChIKeyCAVAYIDSEKDMDO-UHFFFAOYSA-N
XLogP1.50
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyanoindol-1-yl)acetic acid
CID 28947083
1-(2-aminoethyl)indole-4-carbonitrile
CID 103846349
3-(4-cyanoindol-1-yl)propanehydrazide
CID 107919610
1-(4-aminobutyl)indole-4-carbonitrile
CID 107918909
1-(4-phenylbutyl)indole-4-carbonitrile
CID 107919078
3-[(4-cyanoindol-1-yl)methyl]benzoic acid
CID 107918513
1-[(1-methyltriazol-4-yl)methyl]indole-4-carbonitrile
CID 114015841
1-(3-hydroxybutyl)indole-4-carbonitrile
CID 107918979
2-(4-cyanoindol-1-yl)-N-pentan-3-ylacetamide
CID 107919141
1-(3-methylbut-3-enyl)indole-4-carbonitrile
CID 107919182
1-(3-phenylpropyl)indole-4-carbonitrile
CID 107918950
2-(4-cyanoindol-1-yl)-N-(cyanomethyl)acetamide
CID 114015835

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid (CID 107918515) is 1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid is N#Cc1cccc2c1ccn2CCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is CAVAYIDSEKDMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c15-8-10-2-1-3-13-11(10)4-5-18(13)6-7-19-9-12(14(20)21)16-17-19/h1-5,9H,6-7H2,(H,20,21).
What are the key properties of 1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 107918515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).