tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate

C14H17BrN2O2 — CID 174529401

IUPACtert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CCBr)c2ccccc21
InChIInChI=1S/C14H17BrN2O2/c1-14(2,3)19-13(18)17-12-7-5-4-6-10(12)11(16-17)8-9-15/h4-7H,8-9H2,1-3H3
InChIKeyGUXCUKXZMSKPBN-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.76
Rot. Bonds2

About tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate

tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate (PubChem CID 174529401) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
PubChem CID174529401
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Nametert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CCBr)c2ccccc21
InChIInChI=1S/C14H17BrN2O2/c1-14(2,3)19-13(18)17-12-7-5-4-6-10(12)11(16-17)8-9-15/h4-7H,8-9H2,1-3H3
InChIKeyGUXCUKXZMSKPBN-UHFFFAOYSA-N
XLogP3.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 155889448
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate
CID 143150338
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
CID 67059747
tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate
CID 151462343
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356474
tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-hydroxyindazole-1-carboxylate
CID 135929578
tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate
CID 70660042
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645970
tert-butyl 4-amino-3-(3-hydroxypropyl)indazole-1-carboxylate
CID 143638302
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 134209900
tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate
CID 139994627

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate (CID 174529401) is tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(CCBr)c2ccccc21.
What is the InChIKey of tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate?
The InChIKey is GUXCUKXZMSKPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-14(2,3)19-13(18)17-12-7-5-4-6-10(12)11(16-17)8-9-15/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate?
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate has a molecular weight of 325.21 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate is sourced from PubChem (CID 174529401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).