[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite

C19H16FIN4OS — CID 143854026

IUPAC[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cn(SI)c4ccc(F)cc34)nc12
InChIInChI=1S/C19H16FIN4OS/c1-19(2,3)17(26)12-7-22-18-16(12)24-14(8-23-18)13-9-25(27-21)15-5-4-10(20)6-11(13)15/h4-9H,1-3H3,(H,22,23)
InChIKeyBTTNJTUFNIXGRH-UHFFFAOYSA-N
MW494.33 g/mol
LogP5.79
Rot. Bonds3

About [3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite

[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite (PubChem CID 143854026) has the molecular formula C19H16FIN4OS and a molecular weight of 494.33 g/mol. Its IUPAC name is [3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite
PubChem CID143854026
Molecular FormulaC19H16FIN4OS
Molecular Weight494.33 g/mol
Exact Mass494.01
IUPAC Name[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cn(SI)c4ccc(F)cc34)nc12
InChIInChI=1S/C19H16FIN4OS/c1-19(2,3)17(26)12-7-22-18-16(12)24-14(8-23-18)13-9-25(27-21)15-5-4-10(20)6-11(13)15/h4-9H,1-3H3,(H,22,23)
InChIKeyBTTNJTUFNIXGRH-UHFFFAOYSA-N
XLogP5.79
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.33
LogP ≤ 55.79
H-Bond Donors ≤ 51
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 [3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite?
The IUPAC name of [3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite (CID 143854026) is [3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite.
What is the SMILES notation for [3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite?
The canonical SMILES for [3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cn(SI)c4ccc(F)cc34)nc12.
What is the InChIKey of [3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite?
The InChIKey is BTTNJTUFNIXGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FIN4OS/c1-19(2,3)17(26)12-7-22-18-16(12)24-14(8-23-18)13-9-25(27-21)15-5-4-10(20)6-11(13)15/h4-9H,1-3H3,(H,22,23).
What are the key properties of [3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite?
[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite has a molecular weight of 494.33 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-5-fluoroindol-1-yl] thiohypoiodite is sourced from PubChem (CID 143854026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).