2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate

C22H21ClN4O5 — CID 71613310

IUPAC2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate
SMILESCOCCOCCOC(=O)n1ncc2cc(Nc3ncc(-c4ccc(Cl)cc4)o3)ccc21
InChIInChI=1S/C22H21ClN4O5/c1-29-8-9-30-10-11-31-22(28)27-19-7-6-18(12-16(19)13-25-27)26-21-24-14-20(32-21)15-2-4-17(23)5-3-15/h2-7,12-14H,8-11H2,1H3,(H,24,26)
InChIKeyIMYFURZBDJXEFA-UHFFFAOYSA-N
MW456.89 g/mol
LogP4.74
Rot. Bonds9

About 2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate

2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate (PubChem CID 71613310) has the molecular formula C22H21ClN4O5 and a molecular weight of 456.89 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate
PubChem CID71613310
Molecular FormulaC22H21ClN4O5
Molecular Weight456.89 g/mol
Exact Mass456.12
IUPAC Name2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate
SMILESCOCCOCCOC(=O)n1ncc2cc(Nc3ncc(-c4ccc(Cl)cc4)o3)ccc21
InChIInChI=1S/C22H21ClN4O5/c1-29-8-9-30-10-11-31-22(28)27-19-7-6-18(12-16(19)13-25-27)26-21-24-14-20(32-21)15-2-4-17(23)5-3-15/h2-7,12-14H,8-11H2,1H3,(H,24,26)
InChIKeyIMYFURZBDJXEFA-UHFFFAOYSA-N
XLogP4.74
TPSA100.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate (CID 71613310) is 2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate is COCCOCCOC(=O)n1ncc2cc(Nc3ncc(-c4ccc(Cl)cc4)o3)ccc21.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate?
The InChIKey is IMYFURZBDJXEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5/c1-29-8-9-30-10-11-31-22(28)27-19-7-6-18(12-16(19)13-25-27)26-21-24-14-20(32-21)15-2-4-17(23)5-3-15/h2-7,12-14H,8-11H2,1H3,(H,24,26).
What are the key properties of 2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate?
2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate has a molecular weight of 456.89 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 71613310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).