tert-butyl 4-bromo-5-fluoroindole-1-carboxylate

C13H13BrFNO2 — CID 66988651

IUPACtert-butyl 4-bromo-5-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(Br)c(F)ccc21
InChIInChI=1S/C13H13BrFNO2/c1-13(2,3)18-12(17)16-7-6-8-10(16)5-4-9(15)11(8)14/h4-7H,1-3H3
InChIKeyWTCDYHIGXQIODN-UHFFFAOYSA-N
MW314.15 g/mol
LogP4.33
Rot. Bonds

About tert-butyl 4-bromo-5-fluoroindole-1-carboxylate

tert-butyl 4-bromo-5-fluoroindole-1-carboxylate (PubChem CID 66988651) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is tert-butyl 4-bromo-5-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-5-fluoroindole-1-carboxylate
PubChem CID66988651
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Nametert-butyl 4-bromo-5-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(Br)c(F)ccc21
InChIInChI=1S/C13H13BrFNO2/c1-13(2,3)18-12(17)16-7-6-8-10(16)5-4-9(15)11(8)14/h4-7H,1-3H3
InChIKeyWTCDYHIGXQIODN-UHFFFAOYSA-N
XLogP4.33
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-5-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-5-fluoroindole-1-carboxylate (CID 66988651) is tert-butyl 4-bromo-5-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-5-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-5-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(Br)c(F)ccc21.
What is the InChIKey of tert-butyl 4-bromo-5-fluoroindole-1-carboxylate?
The InChIKey is WTCDYHIGXQIODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c1-13(2,3)18-12(17)16-7-6-8-10(16)5-4-9(15)11(8)14/h4-7H,1-3H3.
What are the key properties of tert-butyl 4-bromo-5-fluoroindole-1-carboxylate?
tert-butyl 4-bromo-5-fluoroindole-1-carboxylate has a molecular weight of 314.15 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 66988651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).