[3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite

C13H15IN2O2S — CID 129082973

IUPAC[3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite
SMILESCC(=O)NCCc1c(C)n(SI)c2ccc(O)cc12
InChIInChI=1S/C13H15IN2O2S/c1-8-11(5-6-15-9(2)17)12-7-10(18)3-4-13(12)16(8)19-14/h3-4,7,18H,5-6H2,1-2H3,(H,15,17)
InChIKeyJFYJUAQJUYRCNE-UHFFFAOYSA-N
MW390.25 g/mol
LogP3.18
Rot. Bonds4

About [3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite

[3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite (PubChem CID 129082973) has the molecular formula C13H15IN2O2S and a molecular weight of 390.25 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite
PubChem CID129082973
Molecular FormulaC13H15IN2O2S
Molecular Weight390.25 g/mol
Exact Mass389.99
IUPAC Name[3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite
SMILESCC(=O)NCCc1c(C)n(SI)c2ccc(O)cc12
InChIInChI=1S/C13H15IN2O2S/c1-8-11(5-6-15-9(2)17)12-7-10(18)3-4-13(12)16(8)19-14/h3-4,7,18H,5-6H2,1-2H3,(H,15,17)
InChIKeyJFYJUAQJUYRCNE-UHFFFAOYSA-N
XLogP3.18
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 53.18
H-Bond Donors ≤ 52
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 [3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite?
The IUPAC name of [3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite (CID 129082973) is [3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite.
What is the SMILES notation for [3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite?
The canonical SMILES for [3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite is CC(=O)NCCc1c(C)n(SI)c2ccc(O)cc12.
What is the InChIKey of [3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite?
The InChIKey is JFYJUAQJUYRCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2S/c1-8-11(5-6-15-9(2)17)12-7-10(18)3-4-13(12)16(8)19-14/h3-4,7,18H,5-6H2,1-2H3,(H,15,17).
What are the key properties of [3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite?
[3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite has a molecular weight of 390.25 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetamidoethyl)-5-hydroxy-2-methylindol-1-yl] thiohypoiodite is sourced from PubChem (CID 129082973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).