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

C14H12N4O5 — CID 170458638

IUPAC3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid
SMILESO=C(O)CCn1nc2c3ccccc3n(CC(=O)O)c2nc1=O
InChIInChI=1S/C14H12N4O5/c19-10(20)5-6-18-14(23)15-13-12(16-18)8-3-1-2-4-9(8)17(13)7-11(21)22/h1-4H,5-7H2,(H,19,20)(H,21,22)
InChIKeyJRCFSEDXPNKRNN-UHFFFAOYSA-N
MW316.27 g/mol
LogP0.31
Rot. Bonds5

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

3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid (PubChem CID 170458638) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is 3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid
PubChem CID170458638
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid
SMILESO=C(O)CCn1nc2c3ccccc3n(CC(=O)O)c2nc1=O
InChIInChI=1S/C14H12N4O5/c19-10(20)5-6-18-14(23)15-13-12(16-18)8-3-1-2-4-9(8)17(13)7-11(21)22/h1-4H,5-7H2,(H,19,20)(H,21,22)
InChIKeyJRCFSEDXPNKRNN-UHFFFAOYSA-N
XLogP0.31
TPSA127.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid (CID 170458638) is 3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid is O=C(O)CCn1nc2c3ccccc3n(CC(=O)O)c2nc1=O.
What is the InChIKey of 3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid?
The InChIKey is JRCFSEDXPNKRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5/c19-10(20)5-6-18-14(23)15-13-12(16-18)8-3-1-2-4-9(8)17(13)7-11(21)22/h1-4H,5-7H2,(H,19,20)(H,21,22).
What are the key properties of 3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid?
3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid has a molecular weight of 316.27 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-2-yl]propanoic acid is sourced from PubChem (CID 170458638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).