2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone

C21H21IN2O5S — CID 175504283

IUPAC2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone
SMILESCc1ccccc1S(=O)(=O)n1c(I)cc2c(OCC(=O)C3CCOCC3)ccnc21
InChIInChI=1S/C21H21IN2O5S/c1-14-4-2-3-5-19(14)30(26,27)24-20(22)12-16-18(6-9-23-21(16)24)29-13-17(25)15-7-10-28-11-8-15/h2-6,9,12,15H,7-8,10-11,13H2,1H3
InChIKeyZOKQJZFKANJMJU-UHFFFAOYSA-N
MW540.38 g/mol
LogP3.56
Rot. Bonds6

About 2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone

2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone (PubChem CID 175504283) has the molecular formula C21H21IN2O5S and a molecular weight of 540.38 g/mol. Its IUPAC name is 2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone
PubChem CID175504283
Molecular FormulaC21H21IN2O5S
Molecular Weight540.38 g/mol
Exact Mass540.02
IUPAC Name2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone
SMILESCc1ccccc1S(=O)(=O)n1c(I)cc2c(OCC(=O)C3CCOCC3)ccnc21
InChIInChI=1S/C21H21IN2O5S/c1-14-4-2-3-5-19(14)30(26,27)24-20(22)12-16-18(6-9-23-21(16)24)29-13-17(25)15-7-10-28-11-8-15/h2-6,9,12,15H,7-8,10-11,13H2,1H3
InChIKeyZOKQJZFKANJMJU-UHFFFAOYSA-N
XLogP3.56
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone
CID 175504286
2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 175190996
2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine
CID 175504289
2-(2-fluoro-3-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 107659488
2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone
CID 162512328
2-(4-tert-butyl-2-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 104751850
1-(oxolan-3-yl)-2-quinolin-5-yloxyethanone
CID 103045216
9-(2-methylphenyl)sulfonylcarbazole
CID 102076870
1-cyclopropyl-2-(2-methoxyphenoxy)ethanone
CID 63914033
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-naphthalen-1-yloxyacetamide
CID 26218315
1-cyclohexyl-2-(2-fluoro-3-methylphenoxy)ethanone
CID 103988434
2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone
CID 104693460

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone?
The IUPAC name of 2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone (CID 175504283) is 2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone?
The canonical SMILES for 2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone is Cc1ccccc1S(=O)(=O)n1c(I)cc2c(OCC(=O)C3CCOCC3)ccnc21.
What is the InChIKey of 2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone?
The InChIKey is ZOKQJZFKANJMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O5S/c1-14-4-2-3-5-19(14)30(26,27)24-20(22)12-16-18(6-9-23-21(16)24)29-13-17(25)15-7-10-28-11-8-15/h2-6,9,12,15H,7-8,10-11,13H2,1H3.
What are the key properties of 2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone?
2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone has a molecular weight of 540.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 175504283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).