[4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

C17H17IN2O3S — CID 171082827

IUPAC[4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
SMILESCn1cc(-c2cc(C(C)(C)O)ccc2O)c2ccn(SI)c2c1=O
InChIInChI=1S/C17H17IN2O3S/c1-17(2,23)10-4-5-14(21)12(8-10)13-9-19(3)16(22)15-11(13)6-7-20(15)24-18/h4-9,21,23H,1-3H3
InChIKeyKCDUKRQGJLOCLF-UHFFFAOYSA-N
MW456.31 g/mol
LogP3.79
Rot. Bonds3

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

[4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (PubChem CID 171082827) has the molecular formula C17H17IN2O3S and a molecular weight of 456.31 g/mol. Its IUPAC name is [4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
PubChem CID171082827
Molecular FormulaC17H17IN2O3S
Molecular Weight456.31 g/mol
Exact Mass456.00
IUPAC Name[4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
SMILESCn1cc(-c2cc(C(C)(C)O)ccc2O)c2ccn(SI)c2c1=O
InChIInChI=1S/C17H17IN2O3S/c1-17(2,23)10-4-5-14(21)12(8-10)13-9-19(3)16(22)15-11(13)6-7-20(15)24-18/h4-9,21,23H,1-3H3
InChIKeyKCDUKRQGJLOCLF-UHFFFAOYSA-N
XLogP3.79
TPSA67.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (CID 171082827) is [4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is Cn1cc(-c2cc(C(C)(C)O)ccc2O)c2ccn(SI)c2c1=O.
What is the InChIKey of [4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The InChIKey is KCDUKRQGJLOCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O3S/c1-17(2,23)10-4-5-14(21)12(8-10)13-9-19(3)16(22)15-11(13)6-7-20(15)24-18/h4-9,21,23H,1-3H3.
What are the key properties of [4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
[4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite has a molecular weight of 456.31 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 171082827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).