[4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

C21H15F2IN2O2S — CID 146323027

IUPAC[4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
SMILESCc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3c2ccn3SI)c1
InChIInChI=1S/C21H15F2IN2O2S/c1-12-3-5-18(28-19-6-4-13(22)10-17(19)23)15(9-12)16-11-25(2)21(27)20-14(16)7-8-26(20)29-24/h3-11H,1-2H3
InChIKeyZMHRRQDNHFOHTI-UHFFFAOYSA-N
MW524.33 g/mol
LogP6.23
Rot. Bonds4

About [4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

[4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (PubChem CID 146323027) has the molecular formula C21H15F2IN2O2S and a molecular weight of 524.33 g/mol. Its IUPAC name is [4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
PubChem CID146323027
Molecular FormulaC21H15F2IN2O2S
Molecular Weight524.33 g/mol
Exact Mass523.99
IUPAC Name[4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
SMILESCc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3c2ccn3SI)c1
InChIInChI=1S/C21H15F2IN2O2S/c1-12-3-5-18(28-19-6-4-13(22)10-17(19)23)15(9-12)16-11-25(2)21(27)20-14(16)7-8-26(20)29-24/h3-11H,1-2H3
InChIKeyZMHRRQDNHFOHTI-UHFFFAOYSA-N
XLogP6.23
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.33
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (CID 146323027) is [4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is Cc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3c2ccn3SI)c1.
What is the InChIKey of [4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The InChIKey is ZMHRRQDNHFOHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2IN2O2S/c1-12-3-5-18(28-19-6-4-13(22)10-17(19)23)15(9-12)16-11-25(2)21(27)20-14(16)7-8-26(20)29-24/h3-11H,1-2H3.
What are the key properties of [4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
[4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite has a molecular weight of 524.33 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4-difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 146323027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).