tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate

C16H22BrNO2Sn — CID 177456724

IUPACtert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c([Sn](C)(C)C)cc2ccc(Br)cc21
InChIInChI=1S/C13H13BrNO2.3CH3.Sn/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15;;;;/h4-6,8H,1-3H3;3*1H3;
InChIKeyJOCWJTKYXXITBZ-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.73
Rot. Bonds1

About tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate

tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate (PubChem CID 177456724) has the molecular formula C16H22BrNO2Sn and a molecular weight of 458.97 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate
PubChem CID177456724
Molecular FormulaC16H22BrNO2Sn
Molecular Weight458.97 g/mol
Exact Mass458.99
IUPAC Nametert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c([Sn](C)(C)C)cc2ccc(Br)cc21
InChIInChI=1S/C13H13BrNO2.3CH3.Sn/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15;;;;/h4-6,8H,1-3H3;3*1H3;
InChIKeyJOCWJTKYXXITBZ-UHFFFAOYSA-N
XLogP4.73
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
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6-bromo-2-tert-butylindole-1-carboxylic acid
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tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate
CID 177355080
tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
CID 76846196
6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
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tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
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CID 53439660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate (CID 177456724) is tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate is CC(C)(C)OC(=O)n1c([Sn](C)(C)C)cc2ccc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate?
The InChIKey is JOCWJTKYXXITBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrNO2.3CH3.Sn/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15;;;;/h4-6,8H,1-3H3;3*1H3;.
What are the key properties of tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate?
tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate has a molecular weight of 458.97 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate is sourced from PubChem (CID 177456724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).