[2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

C15H9ClFIN4S — CID 166477397

IUPAC[2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
SMILESCn1cc(-c2nc(Cl)nc3c2ccn3SI)c2cc(F)ccc21
InChIInChI=1S/C15H9ClFIN4S/c1-21-7-11(10-6-8(17)2-3-12(10)21)13-9-4-5-22(23-18)14(9)20-15(16)19-13/h2-7H,1H3
InChIKeyCLVAYSZTGOACML-UHFFFAOYSA-N
MW458.69 g/mol
LogP5.23
Rot. Bonds2

About [2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

[2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (PubChem CID 166477397) has the molecular formula C15H9ClFIN4S and a molecular weight of 458.69 g/mol. Its IUPAC name is [2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
PubChem CID166477397
Molecular FormulaC15H9ClFIN4S
Molecular Weight458.69 g/mol
Exact Mass457.93
IUPAC Name[2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
SMILESCn1cc(-c2nc(Cl)nc3c2ccn3SI)c2cc(F)ccc21
InChIInChI=1S/C15H9ClFIN4S/c1-21-7-11(10-6-8(17)2-3-12(10)21)13-9-4-5-22(23-18)14(9)20-15(16)19-13/h2-7H,1H3
InChIKeyCLVAYSZTGOACML-UHFFFAOYSA-N
XLogP5.23
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 166477668
[4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
CID 166477776
(2-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl) thiohypoiodite
CID 143790368
(4-chloro-6-methylpyrrolo[2,3-b]pyridin-1-yl) thiohypoiodite
CID 135278873
3-(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)-1-methylindole
CID 166917687
7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine
CID 171779657
1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole
CID 158750635
3-(2-chloro-6-methylpyrimidin-4-yl)-1-methylindole
CID 116897369
4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 166477903
6-fluoro-7-(5-fluoro-1-methylindol-3-yl)imidazo[1,5-a]pyridine
CID 167816867
3-(5-fluoro-1-methylindol-3-yl)-1,2-oxazole-5-carboxylic acid
CID 115108431
3-chloro-6-fluoro-1-methylindole
CID 153370485

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The IUPAC name of [2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (CID 166477397) is [2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.
What is the SMILES notation for [2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The canonical SMILES for [2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is Cn1cc(-c2nc(Cl)nc3c2ccn3SI)c2cc(F)ccc21.
What is the InChIKey of [2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The InChIKey is CLVAYSZTGOACML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFIN4S/c1-21-7-11(10-6-8(17)2-3-12(10)21)13-9-4-5-22(23-18)14(9)20-15(16)19-13/h2-7H,1H3.
What are the key properties of [2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
[2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite has a molecular weight of 458.69 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is sourced from PubChem (CID 166477397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).