2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone

C21H21IN2O5S — CID 175504286

IUPAC2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone
SMILESO=C(COc1ccnc2c1cc(I)n2S(=O)(=O)Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C21H21IN2O5S/c22-20-12-17-19(29-13-18(25)16-7-10-28-11-8-16)6-9-23-21(17)24(20)30(26,27)14-15-4-2-1-3-5-15/h1-6,9,12,16H,7-8,10-11,13-14H2
InChIKeyGGNJOOIUJKAVMW-UHFFFAOYSA-N
MW540.38 g/mol
LogP3.39
Rot. Bonds7

About 2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone

2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone (PubChem CID 175504286) has the molecular formula C21H21IN2O5S and a molecular weight of 540.38 g/mol. Its IUPAC name is 2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone
PubChem CID175504286
Molecular FormulaC21H21IN2O5S
Molecular Weight540.38 g/mol
Exact Mass540.02
IUPAC Name2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone
SMILESO=C(COc1ccnc2c1cc(I)n2S(=O)(=O)Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C21H21IN2O5S/c22-20-12-17-19(29-13-18(25)16-7-10-28-11-8-16)6-9-23-21(17)24(20)30(26,27)14-15-4-2-1-3-5-15/h1-6,9,12,16H,7-8,10-11,13-14H2
InChIKeyGGNJOOIUJKAVMW-UHFFFAOYSA-N
XLogP3.39
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.38
LogP ≤ 53.39
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-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone
CID 175504283
2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine
CID 175504289
2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone
CID 162512328
1-(oxolan-3-yl)-2-quinolin-5-yloxyethanone
CID 103045216
1-benzylsulfonyl-2-iodoindole
CID 146689945
1-(oxolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 104693489
2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone
CID 104693460
[2-(benzylamino)pyrimidin-5-yl]-(oxan-4-yl)methanone
CID 138380952
2-[2-(oxane-4-carbonylamino)phenoxy]acetic acid
CID 63745167
2-(4-chloronaphthalen-1-yl)oxy-1-cyclopropylethanone
CID 63905355
2-[2-(oxan-4-yl)phenoxy]acetic acid
CID 22246374
1-(oxan-4-yl)-2-pyrimidin-2-ylethanone
CID 116833106

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone?
The IUPAC name of 2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone (CID 175504286) is 2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone?
The canonical SMILES for 2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone is O=C(COc1ccnc2c1cc(I)n2S(=O)(=O)Cc1ccccc1)C1CCOCC1.
What is the InChIKey of 2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone?
The InChIKey is GGNJOOIUJKAVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O5S/c22-20-12-17-19(29-13-18(25)16-7-10-28-11-8-16)6-9-23-21(17)24(20)30(26,27)14-15-4-2-1-3-5-15/h1-6,9,12,16H,7-8,10-11,13-14H2.
What are the key properties of 2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone?
2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone has a molecular weight of 540.38 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 175504286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).