[4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite

C17H11BrF2INO2S — CID 171076657

IUPAC[4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite
SMILESCCC(=O)c1cc(Oc2c(F)cc3c(ccn3SI)c2Br)ccc1F
InChIInChI=1S/C17H11BrF2INO2S/c1-2-15(23)11-7-9(3-4-12(11)19)24-17-13(20)8-14-10(16(17)18)5-6-22(14)25-21/h3-8H,2H2,1H3
InChIKeyCGDXXDJKQOEWFI-UHFFFAOYSA-N
MW538.15 g/mol
LogP6.91
Rot. Bonds5

About [4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite

[4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite (PubChem CID 171076657) has the molecular formula C17H11BrF2INO2S and a molecular weight of 538.15 g/mol. Its IUPAC name is [4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite
PubChem CID171076657
Molecular FormulaC17H11BrF2INO2S
Molecular Weight538.15 g/mol
Exact Mass536.87
IUPAC Name[4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite
SMILESCCC(=O)c1cc(Oc2c(F)cc3c(ccn3SI)c2Br)ccc1F
InChIInChI=1S/C17H11BrF2INO2S/c1-2-15(23)11-7-9(3-4-12(11)19)24-17-13(20)8-14-10(16(17)18)5-6-22(14)25-21/h3-8H,2H2,1H3
InChIKeyCGDXXDJKQOEWFI-UHFFFAOYSA-N
XLogP6.91
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.15
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite?
The IUPAC name of [4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite (CID 171076657) is [4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite.
What is the SMILES notation for [4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite?
The canonical SMILES for [4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite is CCC(=O)c1cc(Oc2c(F)cc3c(ccn3SI)c2Br)ccc1F.
What is the InChIKey of [4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite?
The InChIKey is CGDXXDJKQOEWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF2INO2S/c1-2-15(23)11-7-9(3-4-12(11)19)24-17-13(20)8-14-10(16(17)18)5-6-22(14)25-21/h3-8H,2H2,1H3.
What are the key properties of [4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite?
[4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite has a molecular weight of 538.15 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-6-fluoro-5-(4-fluoro-3-propanoylphenoxy)indol-1-yl] thiohypoiodite is sourced from PubChem (CID 171076657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).