5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C25H20IN3O4S — CID 118537339

IUPAC5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C25H20IN3O4S/c26-24-15-22-21(8-11-28-25(22)29(24)34(30,31)20-4-2-1-3-5-20)17-6-7-23(18(14-17)16-27)33-19-9-12-32-13-10-19/h1-8,11,14-15,19H,9-10,12-13H2
InChIKeyYZNHWXIOWPBZBL-UHFFFAOYSA-N
MW585.42 g/mol
LogP4.97
Rot. Bonds5

About 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537339) has the molecular formula C25H20IN3O4S and a molecular weight of 585.42 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537339
Molecular FormulaC25H20IN3O4S
Molecular Weight585.42 g/mol
Exact Mass585.02
IUPAC Name5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C25H20IN3O4S/c26-24-15-22-21(8-11-28-25(22)29(24)34(30,31)20-4-2-1-3-5-20)17-6-7-23(18(14-17)16-27)33-19-9-12-32-13-10-19/h1-8,11,14-15,19H,9-10,12-13H2
InChIKeyYZNHWXIOWPBZBL-UHFFFAOYSA-N
XLogP4.97
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537339) is 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is YZNHWXIOWPBZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20IN3O4S/c26-24-15-22-21(8-11-28-25(22)29(24)34(30,31)20-4-2-1-3-5-20)17-6-7-23(18(14-17)16-27)33-19-9-12-32-13-10-19/h1-8,11,14-15,19H,9-10,12-13H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 585.42 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).