tert-butyl 4-bromo-1H-indole-2-carboxylate

C13H14BrNO2 — CID 68857000

IUPACtert-butyl 4-bromo-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(Br)cccc2[nH]1
InChIInChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)11-7-8-9(14)5-4-6-10(8)15-11/h4-7,15H,1-3H3
InChIKeyORDWBNAADSSUPV-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.89
Rot. Bonds1

About tert-butyl 4-bromo-1H-indole-2-carboxylate

tert-butyl 4-bromo-1H-indole-2-carboxylate (PubChem CID 68857000) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is tert-butyl 4-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-1H-indole-2-carboxylate
PubChem CID68857000
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nametert-butyl 4-bromo-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(Br)cccc2[nH]1
InChIInChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)11-7-8-9(14)5-4-6-10(8)15-11/h4-7,15H,1-3H3
InChIKeyORDWBNAADSSUPV-UHFFFAOYSA-N
XLogP3.89
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-1H-indole-2-carboxylate?
The IUPAC name of tert-butyl 4-bromo-1H-indole-2-carboxylate (CID 68857000) is tert-butyl 4-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-1H-indole-2-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-1H-indole-2-carboxylate is CC(C)(C)OC(=O)c1cc2c(Br)cccc2[nH]1.
What is the InChIKey of tert-butyl 4-bromo-1H-indole-2-carboxylate?
The InChIKey is ORDWBNAADSSUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)11-7-8-9(14)5-4-6-10(8)15-11/h4-7,15H,1-3H3.
What are the key properties of tert-butyl 4-bromo-1H-indole-2-carboxylate?
tert-butyl 4-bromo-1H-indole-2-carboxylate has a molecular weight of 296.16 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 68857000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).