tert-butyl 7-fluoro-5-iodoindole-1-carboxylate

C13H13FINO2 — CID 66802356

IUPACtert-butyl 7-fluoro-5-iodoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(I)cc(F)c21
InChIInChI=1S/C13H13FINO2/c1-13(2,3)18-12(17)16-5-4-8-6-9(15)7-10(14)11(8)16/h4-7H,1-3H3
InChIKeyPKMFIMQOELCAGY-UHFFFAOYSA-N
MW361.15 g/mol
LogP4.17
Rot. Bonds

About tert-butyl 7-fluoro-5-iodoindole-1-carboxylate

tert-butyl 7-fluoro-5-iodoindole-1-carboxylate (PubChem CID 66802356) has the molecular formula C13H13FINO2 and a molecular weight of 361.15 g/mol. Its IUPAC name is tert-butyl 7-fluoro-5-iodoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-5-iodoindole-1-carboxylate
PubChem CID66802356
Molecular FormulaC13H13FINO2
Molecular Weight361.15 g/mol
Exact Mass361.00
IUPAC Nametert-butyl 7-fluoro-5-iodoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(I)cc(F)c21
InChIInChI=1S/C13H13FINO2/c1-13(2,3)18-12(17)16-5-4-8-6-9(15)7-10(14)11(8)16/h4-7H,1-3H3
InChIKeyPKMFIMQOELCAGY-UHFFFAOYSA-N
XLogP4.17
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-5-iodoindole-1-carboxylate?
The IUPAC name of tert-butyl 7-fluoro-5-iodoindole-1-carboxylate (CID 66802356) is tert-butyl 7-fluoro-5-iodoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-fluoro-5-iodoindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-fluoro-5-iodoindole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(I)cc(F)c21.
What is the InChIKey of tert-butyl 7-fluoro-5-iodoindole-1-carboxylate?
The InChIKey is PKMFIMQOELCAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FINO2/c1-13(2,3)18-12(17)16-5-4-8-6-9(15)7-10(14)11(8)16/h4-7H,1-3H3.
What are the key properties of tert-butyl 7-fluoro-5-iodoindole-1-carboxylate?
tert-butyl 7-fluoro-5-iodoindole-1-carboxylate has a molecular weight of 361.15 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-5-iodoindole-1-carboxylate is sourced from PubChem (CID 66802356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).