tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate

C21H22N2O3 — CID 159964171

IUPACtert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(=O)Cc2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)26-20(25)12-14-4-7-16(8-5-14)19(24)11-15-6-9-18-17(10-15)13-22-23-18/h4-10,13H,11-12H2,1-3H3,(H,22,23)
InChIKeyODSDGKGUQYNVIM-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate

tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate (PubChem CID 159964171) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate
PubChem CID159964171
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nametert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(=O)Cc2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)26-20(25)12-14-4-7-16(8-5-14)19(24)11-15-6-9-18-17(10-15)13-22-23-18/h4-10,13H,11-12H2,1-3H3,(H,22,23)
InChIKeyODSDGKGUQYNVIM-UHFFFAOYSA-N
XLogP3.87
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate (CID 159964171) is tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(C(=O)Cc2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate?
The InChIKey is ODSDGKGUQYNVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,3)26-20(25)12-14-4-7-16(8-5-14)19(24)11-15-6-9-18-17(10-15)13-22-23-18/h4-10,13H,11-12H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate?
tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate has a molecular weight of 350.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-(1H-indazol-5-yl)acetyl]phenyl]acetate is sourced from PubChem (CID 159964171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).