4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid

C21H17ClN4O5 — CID 71613091

IUPAC4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCn1ncc2cc(Nc3ncc(-c4ccc(Cl)cc4)o3)ccc21
InChIInChI=1S/C21H17ClN4O5/c22-15-3-1-13(2-4-15)18-11-23-21(31-18)25-16-5-6-17-14(9-16)10-24-26(17)12-30-20(29)8-7-19(27)28/h1-6,9-11H,7-8,12H2,(H,23,25)(H,27,28)
InChIKeyYVFPKJCUKUGTCI-UHFFFAOYSA-N
MW440.84 g/mol
LogP4.45
Rot. Bonds8

About 4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid

4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 71613091) has the molecular formula C21H17ClN4O5 and a molecular weight of 440.84 g/mol. Its IUPAC name is 4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid
PubChem CID71613091
Molecular FormulaC21H17ClN4O5
Molecular Weight440.84 g/mol
Exact Mass440.09
IUPAC Name4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCn1ncc2cc(Nc3ncc(-c4ccc(Cl)cc4)o3)ccc21
InChIInChI=1S/C21H17ClN4O5/c22-15-3-1-13(2-4-15)18-11-23-21(31-18)25-16-5-6-17-14(9-16)10-24-26(17)12-30-20(29)8-7-19(27)28/h1-6,9-11H,7-8,12H2,(H,23,25)(H,27,28)
InChIKeyYVFPKJCUKUGTCI-UHFFFAOYSA-N
XLogP4.45
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid (CID 71613091) is 4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCn1ncc2cc(Nc3ncc(-c4ccc(Cl)cc4)o3)ccc21.
What is the InChIKey of 4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is YVFPKJCUKUGTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5/c22-15-3-1-13(2-4-15)18-11-23-21(31-18)25-16-5-6-17-14(9-16)10-24-26(17)12-30-20(29)8-7-19(27)28/h1-6,9-11H,7-8,12H2,(H,23,25)(H,27,28).
What are the key properties of 4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid?
4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 440.84 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 71613091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).