tert-butyl 5-bromoindole-1-carboxylate

C13H14BrNO2 — CID 2728482

IUPACtert-butyl 5-bromoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3
InChIKeyPBWDRTGTQIXVBR-UHFFFAOYSA-N
MW296.16 g/mol
LogP4.19
Rot. Bonds

About tert-butyl 5-bromoindole-1-carboxylate

tert-butyl 5-bromoindole-1-carboxylate (PubChem CID 2728482) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is tert-butyl 5-bromoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromoindole-1-carboxylate
PubChem CID2728482
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nametert-butyl 5-bromoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3
InChIKeyPBWDRTGTQIXVBR-UHFFFAOYSA-N
XLogP4.19
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromoindole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromoindole-1-carboxylate (CID 2728482) is tert-butyl 5-bromoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromoindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromoindole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromoindole-1-carboxylate?
The InChIKey is PBWDRTGTQIXVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3.
What are the key properties of tert-butyl 5-bromoindole-1-carboxylate?
tert-butyl 5-bromoindole-1-carboxylate has a molecular weight of 296.16 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromoindole-1-carboxylate is sourced from PubChem (CID 2728482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).