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

C21H23BrN4O3 — CID 90400959

IUPACtert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21
InChIInChI=1S/C21H23BrN4O3/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/h4-7,12-13H,8-11H2,1-3H3
InChIKeyYXDSLJNVLIWHKN-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.48
Rot. Bonds2

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

tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate (PubChem CID 90400959) has the molecular formula C21H23BrN4O3 and a molecular weight of 459.34 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate
PubChem CID90400959
Molecular FormulaC21H23BrN4O3
Molecular Weight459.34 g/mol
Exact Mass458.10
IUPAC Nametert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21
InChIInChI=1S/C21H23BrN4O3/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/h4-7,12-13H,8-11H2,1-3H3
InChIKeyYXDSLJNVLIWHKN-UHFFFAOYSA-N
XLogP4.48
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate (CID 90400959) is tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate?
The InChIKey is YXDSLJNVLIWHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3/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/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate?
tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate has a molecular weight of 459.34 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate is sourced from PubChem (CID 90400959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).