ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate

C16H16N4O3 — CID 155884554

IUPACethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Cn2cc(C=O)c3ccccc32)nn1
InChIInChI=1S/C16H16N4O3/c1-2-23-16(22)10-20-9-13(17-18-20)8-19-7-12(11-21)14-5-3-4-6-15(14)19/h3-7,9,11H,2,8,10H2,1H3
InChIKeyMSOZASJRKDHZKW-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.66
Rot. Bonds6

About ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate

ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate (PubChem CID 155884554) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate
PubChem CID155884554
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Nameethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Cn2cc(C=O)c3ccccc32)nn1
InChIInChI=1S/C16H16N4O3/c1-2-23-16(22)10-20-9-13(17-18-20)8-19-7-12(11-21)14-5-3-4-6-15(14)19/h3-7,9,11H,2,8,10H2,1H3
InChIKeyMSOZASJRKDHZKW-UHFFFAOYSA-N
XLogP1.66
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate
CID 71054497
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate
CID 139086294
2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid
CID 155540310
ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate
CID 166241840
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 12614677
1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
CID 176509047
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
2-(3-formylindol-1-yl)acetate
CID 3544186
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate (CID 155884554) is ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(Cn2cc(C=O)c3ccccc32)nn1.
What is the InChIKey of ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate?
The InChIKey is MSOZASJRKDHZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-2-23-16(22)10-20-9-13(17-18-20)8-19-7-12(11-21)14-5-3-4-6-15(14)19/h3-7,9,11H,2,8,10H2,1H3.
What are the key properties of ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate?
ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate has a molecular weight of 312.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 155884554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).