tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate

C21H28N4O4 — CID 157401907

IUPACtert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate
SMILESCCN1CCN(C(=O)Cn2cc3cc(CC(=O)OC(C)(C)C)ccc3n2)CC1=O
InChIInChI=1S/C21H28N4O4/c1-5-23-8-9-24(13-18(23)26)19(27)14-25-12-16-10-15(6-7-17(16)22-25)11-20(28)29-21(2,3)4/h6-7,10,12H,5,8-9,11,13-14H2,1-4H3
InChIKeyBNGQDXWWIWZFJC-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.61
Rot. Bonds5

About tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate

tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate (PubChem CID 157401907) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate
PubChem CID157401907
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate
SMILESCCN1CCN(C(=O)Cn2cc3cc(CC(=O)OC(C)(C)C)ccc3n2)CC1=O
InChIInChI=1S/C21H28N4O4/c1-5-23-8-9-24(13-18(23)26)19(27)14-25-12-16-10-15(6-7-17(16)22-25)11-20(28)29-21(2,3)4/h6-7,10,12H,5,8-9,11,13-14H2,1-4H3
InChIKeyBNGQDXWWIWZFJC-UHFFFAOYSA-N
XLogP1.61
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-[2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]acetate
CID 157176087
2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-2-yl]acetic acid
CID 153087783
tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate
CID 157297178
tert-butyl 2-[2-[1-(4-benzoylpiperazin-1-yl)-1-oxopropan-2-yl]indazol-5-yl]acetate
CID 159929442
ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-2-yl]acetate
CID 118182502
ethyl 2-(2-methylindazol-5-yl)acetate
CID 155343728
2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
CID 161200591
1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone
CID 158932992
4-(2,2-dimethylpropanoyl)-1-ethylpiperazin-2-one
CID 20660448
tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate
CID 130407304
tert-butyl 6-(2-ethylindazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113974
tert-butyl 2-(3-bromo-4-formylphenyl)acetate
CID 159968952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate (CID 157401907) is tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate is CCN1CCN(C(=O)Cn2cc3cc(CC(=O)OC(C)(C)C)ccc3n2)CC1=O.
What is the InChIKey of tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate?
The InChIKey is BNGQDXWWIWZFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-5-23-8-9-24(13-18(23)26)19(27)14-25-12-16-10-15(6-7-17(16)22-25)11-20(28)29-21(2,3)4/h6-7,10,12H,5,8-9,11,13-14H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate?
tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate has a molecular weight of 400.48 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate is sourced from PubChem (CID 157401907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).