5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid

C15H15N5O3 — CID 94946232

IUPAC5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCNC(=O)Cn1nnc(C(=O)O)c1Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H15N5O3/c1-16-13(21)8-20-12(14(15(22)23)18-19-20)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7,17H,6,8H2,1H3,(H,16,21)(H,22,23)
InChIKeyJONDMFQHAOEXSA-UHFFFAOYSA-N
MW313.32 g/mol
LogP0.79
Rot. Bonds5

About 5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid

5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 94946232) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID94946232
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCNC(=O)Cn1nnc(C(=O)O)c1Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H15N5O3/c1-16-13(21)8-20-12(14(15(22)23)18-19-20)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7,17H,6,8H2,1H3,(H,16,21)(H,22,23)
InChIKeyJONDMFQHAOEXSA-UHFFFAOYSA-N
XLogP0.79
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid
CID 82204836
2-(1H-indol-3-ylmethylamino)-N-methylacetamide
CID 60664269
3-(1H-indol-3-ylmethylamino)-N-methylpropanamide
CID 55061964
methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate
CID 155813936
1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 82202406
[5-(1H-indol-3-ylmethyl)-1-propyltriazol-4-yl]methanol
CID 82204977
[1-benzyl-5-(1H-indol-3-ylmethyl)triazol-4-yl]methanamine
CID 94943128
2-(1H-indol-3-ylmethylamino)-N-methylpropanamide
CID 61057745
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-[3-(1H-indol-3-yl)propanoylamino]-N-methylpropanamide
CID 47315730

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 94946232) is 5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid is CNC(=O)Cn1nnc(C(=O)O)c1Cc1c[nH]c2ccccc12.
What is the InChIKey of 5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is JONDMFQHAOEXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-16-13(21)8-20-12(14(15(22)23)18-19-20)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7,17H,6,8H2,1H3,(H,16,21)(H,22,23).
What are the key properties of 5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid?
5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 313.32 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 94946232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).