[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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Related Compounds

[5-(4-Hydroxy-3-methylphenyl)-2-pyridinyl]-(3-hydroxyphenyl)methanone
CID 56969902
CA standard inhibitor, 10
CID 131635680
(5-Ethyl-2-hydroxyphenyl)-(1-methylpyrrol-2-yl)methanone
CID 13838811
1,3-Dihydroisoindol-2-yl-[4-hydroxy-3-(2-hydroxy-5-pyridin-2-ylpentan-2-yl)phenyl]methanone
CID 171353648
3-(2-hydroxyphenyl)-4-phenyl-N-methyl-1h-pyrrole-2-carboxamide
CID 155818987
[(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 58588746
2,3-dimethylphenyl-4-[(1S)-1((1S,4S)-5-{[5-(trifluromethyl)pyridin-2-yl]carbonyl}-2,5-diazabicyclo-[2.2.1]hept-2-yl)ethyl]phenol
CID 69602009
[(1S,4S)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)pyridin-2-yl]methanone
CID 91344905
5-Ethyl-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 141519589
[(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)pyridin-2-yl]methanone
CID 143169527
[4-[2-(2,4-Difluorophenoxy)-5-methylphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
CID 146323027
1-(2,2-difluoroethyl)-N-[(4-hydroxyphenyl)methyl]-N-methylpyrrole-2-carboxamide
CID 114609356

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).