tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate

C24H22BrClN4O3 — CID 58540800

IUPACtert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Br)c2cc(-c3ncccc3Cl)cc(OCCc3ccccn3)c21
InChIInChI=1S/C24H22BrClN4O3/c1-24(2,3)33-23(31)30-21-17(22(25)29-30)13-15(20-18(26)8-6-11-28-20)14-19(21)32-12-9-16-7-4-5-10-27-16/h4-8,10-11,13-14H,9,12H2,1-3H3
InChIKeyOXSJVDGLBMNBAY-UHFFFAOYSA-N
MW529.82 g/mol
LogP6.31
Rot. Bonds5

About tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate

tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate (PubChem CID 58540800) has the molecular formula C24H22BrClN4O3 and a molecular weight of 529.82 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate
PubChem CID58540800
Molecular FormulaC24H22BrClN4O3
Molecular Weight529.82 g/mol
Exact Mass528.06
IUPAC Nametert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Br)c2cc(-c3ncccc3Cl)cc(OCCc3ccccn3)c21
InChIInChI=1S/C24H22BrClN4O3/c1-24(2,3)33-23(31)30-21-17(22(25)29-30)13-15(20-18(26)8-6-11-28-20)14-19(21)32-12-9-16-7-4-5-10-27-16/h4-8,10-11,13-14H,9,12H2,1-3H3
InChIKeyOXSJVDGLBMNBAY-UHFFFAOYSA-N
XLogP6.31
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.82
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate
CID 58541009
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810
5-(3-chloro-2-pyridinyl)-N-pyrazin-2-yl-7-(2-pyridin-2-ylethoxy)-1H-indazol-3-amine
CID 58540645
N-[5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)-1H-indazol-3-yl]-5-(methylaminomethyl)-1,3-thiazol-2-amine
CID 87418818
tert-butyl 4-chloro-2-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 172570908
2-(3,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethoxy)pyridine
CID 166385423
2,5-dimethyl-4-(2-pyridin-2-ylethoxy)benzenesulfonyl chloride
CID 82912749
5-bromo-3-methyl-2-(2-pyridin-2-ylethoxy)benzenesulfonyl chloride
CID 82911733
tert-butyl 2-(2-pyridin-2-ylethylamino)acetate
CID 60680814
2-[2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]ethyl]pyridine
CID 112621371
3-bromo-4-(2-pyridin-2-ylethoxy)benzenesulfonamide
CID 82921694
tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate (CID 58540800) is tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(Br)c2cc(-c3ncccc3Cl)cc(OCCc3ccccn3)c21.
What is the InChIKey of tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate?
The InChIKey is OXSJVDGLBMNBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN4O3/c1-24(2,3)33-23(31)30-21-17(22(25)29-30)13-15(20-18(26)8-6-11-28-20)14-19(21)32-12-9-16-7-4-5-10-27-16/h4-8,10-11,13-14H,9,12H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate?
tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate has a molecular weight of 529.82 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-(3-chloro-2-pyridinyl)-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate is sourced from PubChem (CID 58540800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).