tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate

C19H23BrN4O4 — CID 156502032

IUPACtert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(=O)N2CCC(C(N)=O)CC2)c2cc(Br)ccc21
InChIInChI=1S/C19H23BrN4O4/c1-19(2,3)28-18(27)24-14-5-4-12(20)10-13(14)15(22-24)17(26)23-8-6-11(7-9-23)16(21)25/h4-5,10-11H,6-9H2,1-3H3,(H2,21,25)
InChIKeyKCFOZGMDIGQJOI-UHFFFAOYSA-N
MW451.32 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate

tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate (PubChem CID 156502032) has the molecular formula C19H23BrN4O4 and a molecular weight of 451.32 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate
PubChem CID156502032
Molecular FormulaC19H23BrN4O4
Molecular Weight451.32 g/mol
Exact Mass450.09
IUPAC Nametert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(=O)N2CCC(C(N)=O)CC2)c2cc(Br)ccc21
InChIInChI=1S/C19H23BrN4O4/c1-19(2,3)28-18(27)24-14-5-4-12(20)10-13(14)15(22-24)17(26)23-8-6-11(7-9-23)16(21)25/h4-5,10-11H,6-9H2,1-3H3,(H2,21,25)
InChIKeyKCFOZGMDIGQJOI-UHFFFAOYSA-N
XLogP2.92
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate (CID 156502032) is tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(C(=O)N2CCC(C(N)=O)CC2)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate?
The InChIKey is KCFOZGMDIGQJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O4/c1-19(2,3)28-18(27)24-14-5-4-12(20)10-13(14)15(22-24)17(26)23-8-6-11(7-9-23)16(21)25/h4-5,10-11H,6-9H2,1-3H3,(H2,21,25).
What are the key properties of tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate?
tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate has a molecular weight of 451.32 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)indazole-1-carboxylate is sourced from PubChem (CID 156502032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).