methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate

C13H14N4O3 — CID 20708400

IUPACmethyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c1ccn2CCN=[N+]=[N-]
InChIInChI=1S/C13H14N4O3/c1-19-13(18)9-20-12-4-2-3-11-10(12)5-7-17(11)8-6-15-16-14/h2-5,7H,6,8-9H2,1H3
InChIKeyJYZSYVUHPLZJHE-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate

methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate (PubChem CID 20708400) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate
PubChem CID20708400
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Namemethyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c1ccn2CCN=[N+]=[N-]
InChIInChI=1S/C13H14N4O3/c1-19-13(18)9-20-12-4-2-3-11-10(12)5-7-17(11)8-6-15-16-14/h2-5,7H,6,8-9H2,1H3
InChIKeyJYZSYVUHPLZJHE-UHFFFAOYSA-N
XLogP2.50
TPSA89.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-azidoethyl)indol-4-yl]oxyacetate
CID 18351599
methyl 2-[1-[2-(ethylideneamino)ethyl]indol-4-yl]oxyacetate
CID 20708406
methyl 3-(4-methoxyindol-1-yl)propanoate
CID 83162468
methyl 4-(4-methoxyindol-1-yl)butanoate
CID 83163082
2-(4-ethoxyindol-1-yl)ethanol
CID 83174332
methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 20708432
5-(4-ethoxyindol-1-yl)pentan-2-one
CID 83163108
N-cyclooctyl-2-[1-(2-methoxyethyl)indol-4-yl]oxyacetamide
CID 121239263
3-(4-propoxyindol-1-yl)propanehydrazide
CID 83162357
2-(4-ethoxyindol-1-yl)acetic acid
CID 83162473
4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid
CID 83162756
2-(4-ethoxyindol-1-yl)-N-ethylacetamide
CID 83173518

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate?
The IUPAC name of methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate (CID 20708400) is methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate is COC(=O)COc1cccc2c1ccn2CCN=[N+]=[N-].
What is the InChIKey of methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate?
The InChIKey is JYZSYVUHPLZJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-19-13(18)9-20-12-4-2-3-11-10(12)5-7-17(11)8-6-15-16-14/h2-5,7H,6,8-9H2,1H3.
What are the key properties of methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate?
methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate has a molecular weight of 274.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate is sourced from PubChem (CID 20708400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).