ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate

C16H17N3O3 — CID 168797397

IUPACethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
SMILESCCOC(=O)Cn1nc(CC)n2c(cc3ccccc32)c1=O
InChIInChI=1S/C16H17N3O3/c1-3-14-17-18(10-15(20)22-4-2)16(21)13-9-11-7-5-6-8-12(11)19(13)14/h5-9H,3-4,10H2,1-2H3
InChIKeySTDAOJQSMONOBK-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.77
Rot. Bonds4

About ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate

ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate (PubChem CID 168797397) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
PubChem CID168797397
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Nameethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
SMILESCCOC(=O)Cn1nc(CC)n2c(cc3ccccc32)c1=O
InChIInChI=1S/C16H17N3O3/c1-3-14-17-18(10-15(20)22-4-2)16(21)13-9-11-7-5-6-8-12(11)19(13)14/h5-9H,3-4,10H2,1-2H3
InChIKeySTDAOJQSMONOBK-UHFFFAOYSA-N
XLogP1.77
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 20887364
ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate
CID 169150019
2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 16671898
N-cyclohexyl-2-(4-ethyl-8-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-methylacetamide
CID 6623441
ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate
CID 66573271
2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid
CID 168797349
2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 20885004
ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate
CID 820314
methyl 2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 163846216
ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
CID 10905752
10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20886148
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide
CID 16674227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate?
The IUPAC name of ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate (CID 168797397) is ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate?
The canonical SMILES for ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate is CCOC(=O)Cn1nc(CC)n2c(cc3ccccc32)c1=O.
What is the InChIKey of ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate?
The InChIKey is STDAOJQSMONOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-3-14-17-18(10-15(20)22-4-2)16(21)13-9-11-7-5-6-8-12(11)19(13)14/h5-9H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate?
ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate has a molecular weight of 299.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate is sourced from PubChem (CID 168797397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).