tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid

C42H48BBr2IN8O8 — CID 161388786

IUPACtert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid
SMILESCC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1nc(I)c2cc(Br)ccc21.OB(O)c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C21H23BrN4O3.C12H12BrIN2O2.C9H13BN2O3/c1-21(2,3)29-20(27)26-17-5-4-15(22)13-16(17)19(24-26)14-6-7-23-18(12-14)25-8-10-28-11-9-25;1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16;13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12/h4-7,12-13H,8-11H2,1-3H3;4-6H,1-3H3;1-2,7,13-14H,3-6H2
InChIKeyVSRWNOMYOBLTLX-UHFFFAOYSA-N
MW1090.42 g/mol
LogP7.27
Rot. Bonds4

About tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid

tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid (PubChem CID 161388786) has the molecular formula C42H48BBr2IN8O8 and a molecular weight of 1090.42 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid
PubChem CID161388786
Molecular FormulaC42H48BBr2IN8O8
Molecular Weight1090.42 g/mol
Exact Mass1088.11
IUPAC Nametert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid
SMILESCC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1nc(I)c2cc(Br)ccc21.OB(O)c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C21H23BrN4O3.C12H12BrIN2O2.C9H13BN2O3/c1-21(2,3)29-20(27)26-17-5-4-15(22)13-16(17)19(24-26)14-6-7-23-18(12-14)25-8-10-28-11-9-25;1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16;13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12/h4-7,12-13H,8-11H2,1-3H3;4-6H,1-3H3;1-2,7,13-14H,3-6H2
InChIKeyVSRWNOMYOBLTLX-UHFFFAOYSA-N
XLogP7.27
TPSA179.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.42
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate
CID 90400577
Tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate
CID 90400959
5-Bromo-7-fluoro-3-iodo-1-tritylindazole;4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
CID 157766272
4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
CID 158222864
tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;4-[4-(5-pyrazin-2-yl-1H-indazol-3-yl)-2-pyridinyl]morpholine;tributyl(pyrazin-2-yl)stannane
CID 158370298
4-[4-(5-Bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158463108
4-(5-Bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 158864918
3-bromo-5-methyl-1H-isoindole;3-bromo-5-methyl-1-tritylindazole;tetrakis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
CID 158961063
CID 159495878
CID 159495878
2-[[5-Bromo-3-(2-fluoro-4-pyridinyl)indazol-1-yl]methoxy]ethyl-trimethylsilane;tert-butyl 4-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 159633271
4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;4-[4-[4-fluoro-6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160507184
bis(2-[[3,5-bis(2-morpholin-4-yl-4-pyridinyl)indazol-1-yl]methoxy]ethyl-trimethylsilane);2-[(5-bromo-3-iodoindazol-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazol-1-yl]methoxy]ethyl-trimethylsilane;(2-morpholin-4-yl-4-pyridinyl)boronic acid;4-[4-[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-2-pyridinyl]morpholine
CID 160544703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid?
The IUPAC name of tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid (CID 161388786) is tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid.
What is the SMILES notation for tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid?
The canonical SMILES for tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid is CC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1nc(I)c2cc(Br)ccc21.OB(O)c1ccnc(N2CCOCC2)c1.
What is the InChIKey of tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid?
The InChIKey is VSRWNOMYOBLTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3.C12H12BrIN2O2.C9H13BN2O3/c1-21(2,3)29-20(27)26-17-5-4-15(22)13-16(17)19(24-26)14-6-7-23-18(12-14)25-8-10-28-11-9-25;1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16;13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12/h4-7,12-13H,8-11H2,1-3H3;4-6H,1-3H3;1-2,7,13-14H,3-6H2.
What are the key properties of tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid?
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid has a molecular weight of 1090.42 g/mol, XLogP of 7.27, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-iodoindazole-1-carboxylate;tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-morpholin-4-yl-4-pyridinyl)boronic acid is sourced from PubChem (CID 161388786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).