tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate

C27H35BrN4O4Sn — CID 158962667

IUPACtert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC(C)(C)OC(=O)n1ncc2cc([Sn](C)(C)C)ccc21
InChIInChI=1S/C12H13BrN2O2.C12H13N2O2.3CH3.Sn/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;1-12(2,3)16-11(15)14-10-7-5-4-6-9(10)8-13-14;;;;/h4-7H,1-3H3;5-8H,1-3H3;3*1H3;
InChIKeyJMUUMIBCTAXOCL-UHFFFAOYSA-N
MW678.22 g/mol
LogP6.95
Rot. Bonds1

About tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate

tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate (PubChem CID 158962667) has the molecular formula C27H35BrN4O4Sn and a molecular weight of 678.22 g/mol. Its IUPAC name is tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate
PubChem CID158962667
Molecular FormulaC27H35BrN4O4Sn
Molecular Weight678.22 g/mol
Exact Mass678.09
IUPAC Nametert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC(C)(C)OC(=O)n1ncc2cc([Sn](C)(C)C)ccc21
InChIInChI=1S/C12H13BrN2O2.C12H13N2O2.3CH3.Sn/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;1-12(2,3)16-11(15)14-10-7-5-4-6-9(10)8-13-14;;;;/h4-7H,1-3H3;5-8H,1-3H3;3*1H3;
InChIKeyJMUUMIBCTAXOCL-UHFFFAOYSA-N
XLogP6.95
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.22
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-Bromo-1H-indazole, N1-BOC protected
CID 22832025
6-Bromo-1H-indazole, N1-BOC protected
CID 37819135
1-(5-Bromo-1H-indazol-1-yl)ethanone
CID 15278610
tert-Butyl 5-bromo-3-iodo-1H-indazole-1-carboxylate
CID 53439660
tert-butyl 5-bromo-3-(4-fluorophenyl)-1H-indazole-1-carboxylate
CID 71295502
5-Bromo-1-Boc-6-fluoro-1H-indazole
CID 129949853
tert-Butyl 5-bromo-7-fluoro-1H-indazole-1-carboxylate
CID 129949860
Tert-butyl 3-bromoindazole-1-carboxylate;tert-butyl 3-[3-(trifluoromethyl)phenyl]indazole-1-carboxylate
CID 161860669
Tert-butyl 5-bromo-4-fluoroindazole-1-carboxylate
CID 164842640
Tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate
CID 167251102
tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate
CID 177232727
Tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate
CID 101165541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate (CID 158962667) is tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC(C)(C)OC(=O)n1ncc2cc([Sn](C)(C)C)ccc21.
What is the InChIKey of tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate?
The InChIKey is JMUUMIBCTAXOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2.C12H13N2O2.3CH3.Sn/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;1-12(2,3)16-11(15)14-10-7-5-4-6-9(10)8-13-14;;;;/h4-7H,1-3H3;5-8H,1-3H3;3*1H3;.
What are the key properties of tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate?
tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate has a molecular weight of 678.22 g/mol, XLogP of 6.95, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate is sourced from PubChem (CID 158962667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).