tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate

C27H32N4O4 — CID 157297178

IUPACtert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate
SMILESCc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1CC(=O)OC(C)(C)C
InChIInChI=1S/C27H32N4O4/c1-19-14-23-22(15-21(19)16-25(33)35-27(2,3)4)17-31(28-23)18-24(32)29-10-12-30(13-11-29)26(34)20-8-6-5-7-9-20/h5-9,14-15,17H,10-13,16,18H2,1-4H3
InChIKeyBBMBMPVUUMAQJN-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate

tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate (PubChem CID 157297178) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate
PubChem CID157297178
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Nametert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate
SMILESCc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1CC(=O)OC(C)(C)C
InChIInChI=1S/C27H32N4O4/c1-19-14-23-22(15-21(19)16-25(33)35-27(2,3)4)17-31(28-23)18-24(32)29-10-12-30(13-11-29)26(34)20-8-6-5-7-9-20/h5-9,14-15,17H,10-13,16,18H2,1-4H3
InChIKeyBBMBMPVUUMAQJN-UHFFFAOYSA-N
XLogP3.21
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]acetate
CID 157176087
tert-butyl 2-[2-[2-(4-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]indazol-5-yl]acetate
CID 157401907
tert-butyl 2-[2-[1-(4-benzoylpiperazin-1-yl)-1-oxopropan-2-yl]indazol-5-yl]acetate
CID 159929442
2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
CID 161200591
2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-2-yl]acetic acid
CID 153087783
tert-butyl 2-[[[6-[[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]carbamoyl]-2-pyridinyl]amino]methyl]azetidine-1-carboxylate
CID 118172871
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 118172979
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 118182513
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865
2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147912054
3-amino-1-(4-benzoylpiperazin-1-yl)-3-methylbutan-1-one
CID 64678812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate (CID 157297178) is tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate is Cc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate?
The InChIKey is BBMBMPVUUMAQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-19-14-23-22(15-21(19)16-25(33)35-27(2,3)4)17-31(28-23)18-24(32)29-10-12-30(13-11-29)26(34)20-8-6-5-7-9-20/h5-9,14-15,17H,10-13,16,18H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate?
tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate has a molecular weight of 476.58 g/mol, XLogP of 3.21, 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-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate is sourced from PubChem (CID 157297178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).