ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate

C17H18N4O5 — CID 170458719

IUPACethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate
SMILESCCOC(=O)Cn1c2ccccc2c2nn(CCOC(C)=O)c(=O)nc21
InChIInChI=1S/C17H18N4O5/c1-3-25-14(23)10-20-13-7-5-4-6-12(13)15-16(20)18-17(24)21(19-15)8-9-26-11(2)22/h4-7H,3,8-10H2,1-2H3
InChIKeyQSQIQEANSAWKKL-UHFFFAOYSA-N
MW358.35 g/mol
LogP0.87
Rot. Bonds6

About ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate

ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate (PubChem CID 170458719) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate
PubChem CID170458719
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Nameethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate
SMILESCCOC(=O)Cn1c2ccccc2c2nn(CCOC(C)=O)c(=O)nc21
InChIInChI=1S/C17H18N4O5/c1-3-25-14(23)10-20-13-7-5-4-6-12(13)15-16(20)18-17(24)21(19-15)8-9-26-11(2)22/h4-7H,3,8-10H2,1-2H3
InChIKeyQSQIQEANSAWKKL-UHFFFAOYSA-N
XLogP0.87
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate (CID 170458719) is ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate is CCOC(=O)Cn1c2ccccc2c2nn(CCOC(C)=O)c(=O)nc21.
What is the InChIKey of ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate?
The InChIKey is QSQIQEANSAWKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-3-25-14(23)10-20-13-7-5-4-6-12(13)15-16(20)18-17(24)21(19-15)8-9-26-11(2)22/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate?
ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate has a molecular weight of 358.35 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-acetyloxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetate is sourced from PubChem (CID 170458719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).