2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid

C14H15N3O6 — CID 19764698

IUPAC2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid
SMILESCCOC(=O)c1cc(OC(=O)C(=O)O)c2n[nH]c(CCN)c2c1
InChIInChI=1S/C14H15N3O6/c1-2-22-13(20)7-5-8-9(3-4-15)16-17-11(8)10(6-7)23-14(21)12(18)19/h5-6H,2-4,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyBJOLNZKTHUHPPB-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.23
Rot. Bonds5

About 2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid

2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid (PubChem CID 19764698) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid
PubChem CID19764698
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid
SMILESCCOC(=O)c1cc(OC(=O)C(=O)O)c2n[nH]c(CCN)c2c1
InChIInChI=1S/C14H15N3O6/c1-2-22-13(20)7-5-8-9(3-4-15)16-17-11(8)10(6-7)23-14(21)12(18)19/h5-6H,2-4,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyBJOLNZKTHUHPPB-UHFFFAOYSA-N
XLogP0.23
TPSA144.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid?
The IUPAC name of 2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid (CID 19764698) is 2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid?
The canonical SMILES for 2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid is CCOC(=O)c1cc(OC(=O)C(=O)O)c2n[nH]c(CCN)c2c1.
What is the InChIKey of 2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid?
The InChIKey is BJOLNZKTHUHPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-2-22-13(20)7-5-8-9(3-4-15)16-17-11(8)10(6-7)23-14(21)12(18)19/h5-6H,2-4,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid?
2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid has a molecular weight of 321.29 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethyl)-5-ethoxycarbonyl-2H-indazol-7-yl]oxy]-2-oxoacetic acid is sourced from PubChem (CID 19764698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).