2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

C14H14N4O4 — CID 170458607

IUPAC2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCOCCn1nc2c3ccccc3n(CC(=O)O)c2nc1=O
InChIInChI=1S/C14H14N4O4/c1-22-7-6-18-14(21)15-13-12(16-18)9-4-2-3-5-10(9)17(13)8-11(19)20/h2-5H,6-8H2,1H3,(H,19,20)
InChIKeyWUYVALYZORCGFD-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.48
Rot. Bonds5

About 2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (PubChem CID 170458607) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
PubChem CID170458607
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCOCCn1nc2c3ccccc3n(CC(=O)O)c2nc1=O
InChIInChI=1S/C14H14N4O4/c1-22-7-6-18-14(21)15-13-12(16-18)9-4-2-3-5-10(9)17(13)8-11(19)20/h2-5H,6-8H2,1H3,(H,19,20)
InChIKeyWUYVALYZORCGFD-UHFFFAOYSA-N
XLogP0.48
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (CID 170458607) is 2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is COCCn1nc2c3ccccc3n(CC(=O)O)c2nc1=O.
What is the InChIKey of 2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The InChIKey is WUYVALYZORCGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-22-7-6-18-14(21)15-13-12(16-18)9-4-2-3-5-10(9)17(13)8-11(19)20/h2-5H,6-8H2,1H3,(H,19,20).
What are the key properties of 2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid has a molecular weight of 302.29 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is sourced from PubChem (CID 170458607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).