tert-butyl 5-bromo-3-phenylindazole-1-carboxylate

C18H17BrN2O2 — CID 68721696

IUPACtert-butyl 5-bromo-3-phenylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C18H17BrN2O2/c1-18(2,3)23-17(22)21-15-10-9-13(19)11-14(15)16(20-21)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyYDHRHOVUXGIKAD-UHFFFAOYSA-N
MW373.25 g/mol
LogP5.25
Rot. Bonds1

About tert-butyl 5-bromo-3-phenylindazole-1-carboxylate

tert-butyl 5-bromo-3-phenylindazole-1-carboxylate (PubChem CID 68721696) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-phenylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-phenylindazole-1-carboxylate
PubChem CID68721696
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Nametert-butyl 5-bromo-3-phenylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C18H17BrN2O2/c1-18(2,3)23-17(22)21-15-10-9-13(19)11-14(15)16(20-21)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyYDHRHOVUXGIKAD-UHFFFAOYSA-N
XLogP5.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.25
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-phenylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-phenylindazole-1-carboxylate (CID 68721696) is tert-butyl 5-bromo-3-phenylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-phenylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-phenylindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-3-phenylindazole-1-carboxylate?
The InChIKey is YDHRHOVUXGIKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-18(2,3)23-17(22)21-15-10-9-13(19)11-14(15)16(20-21)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of tert-butyl 5-bromo-3-phenylindazole-1-carboxylate?
tert-butyl 5-bromo-3-phenylindazole-1-carboxylate has a molecular weight of 373.25 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-phenylindazole-1-carboxylate is sourced from PubChem (CID 68721696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).