tert-butyl 2-chloro-5-fluoroindole-1-carboxylate

C13H13ClFNO2 — CID 125116334

IUPACtert-butyl 2-chloro-5-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Cl)cc2cc(F)ccc21
InChIInChI=1S/C13H13ClFNO2/c1-13(2,3)18-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14/h4-7H,1-3H3
InChIKeyNJPGCDMREFLRBS-UHFFFAOYSA-N
MW269.70 g/mol
LogP4.22
Rot. Bonds

About tert-butyl 2-chloro-5-fluoroindole-1-carboxylate

tert-butyl 2-chloro-5-fluoroindole-1-carboxylate (PubChem CID 125116334) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is tert-butyl 2-chloro-5-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-5-fluoroindole-1-carboxylate
PubChem CID125116334
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Nametert-butyl 2-chloro-5-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Cl)cc2cc(F)ccc21
InChIInChI=1S/C13H13ClFNO2/c1-13(2,3)18-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14/h4-7H,1-3H3
InChIKeyNJPGCDMREFLRBS-UHFFFAOYSA-N
XLogP4.22
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-5-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-chloro-5-fluoroindole-1-carboxylate (CID 125116334) is tert-butyl 2-chloro-5-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-5-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-5-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1c(Cl)cc2cc(F)ccc21.
What is the InChIKey of tert-butyl 2-chloro-5-fluoroindole-1-carboxylate?
The InChIKey is NJPGCDMREFLRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c1-13(2,3)18-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-chloro-5-fluoroindole-1-carboxylate?
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate has a molecular weight of 269.70 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 125116334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).