[3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite

C18H11ClF4INO2S — CID 145375565

IUPAC[3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite
SMILESCOc1cc(Cl)ccc1CC(=O)c1cn(SI)c2cc(F)c(C(F)(F)F)cc12
InChIInChI=1S/C18H11ClF4INO2S/c1-27-17-5-10(19)3-2-9(17)4-16(26)12-8-25(28-24)15-7-14(20)13(6-11(12)15)18(21,22)23/h2-3,5-8H,4H2,1H3
InChIKeyXPRSWIYBKXBKHN-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.73
Rot. Bonds5

About [3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite

[3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite (PubChem CID 145375565) has the molecular formula C18H11ClF4INO2S and a molecular weight of 543.71 g/mol. Its IUPAC name is [3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite
PubChem CID145375565
Molecular FormulaC18H11ClF4INO2S
Molecular Weight543.71 g/mol
Exact Mass542.92
IUPAC Name[3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite
SMILESCOc1cc(Cl)ccc1CC(=O)c1cn(SI)c2cc(F)c(C(F)(F)F)cc12
InChIInChI=1S/C18H11ClF4INO2S/c1-27-17-5-10(19)3-2-9(17)4-16(26)12-8-25(28-24)15-7-14(20)13(6-11(12)15)18(21,22)23/h2-3,5-8H,4H2,1H3
InChIKeyXPRSWIYBKXBKHN-UHFFFAOYSA-N
XLogP6.73
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-fluorophenyl)-1-(4-chloro-2-methoxyphenyl)ethanone
CID 114968478
2-(4-chloro-2-methoxyphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone
CID 122689707
1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 63081738
2-(4-chloro-2-methoxyphenyl)-1-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethanone
CID 122697814
1-(4-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)ethanone
CID 63526993
1-(4-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)ethanone
CID 55225078
2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-7-methyl-1H-indol-3-yl)ethanone
CID 122697808
1-(2,5-dichlorophenyl)-2-(2-methoxyphenyl)ethanone
CID 43344620
1-(4-chloro-2-methoxyphenyl)propan-1-one
CID 19901195
2-(3-bromo-2,6-difluorophenyl)-1-(4-chloro-2-methoxyphenyl)ethanone
CID 106266339
2-(2,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63411438
1-(6,7-difluoro-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 121255006

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite?
The IUPAC name of [3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite (CID 145375565) is [3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite.
What is the SMILES notation for [3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite?
The canonical SMILES for [3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite is COc1cc(Cl)ccc1CC(=O)c1cn(SI)c2cc(F)c(C(F)(F)F)cc12.
What is the InChIKey of [3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite?
The InChIKey is XPRSWIYBKXBKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4INO2S/c1-27-17-5-10(19)3-2-9(17)4-16(26)12-8-25(28-24)15-7-14(20)13(6-11(12)15)18(21,22)23/h2-3,5-8H,4H2,1H3.
What are the key properties of [3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite?
[3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite has a molecular weight of 543.71 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-chloro-2-methoxyphenyl)acetyl]-6-fluoro-5-(trifluoromethyl)indol-1-yl] thiohypoiodite is sourced from PubChem (CID 145375565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).