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

C33H26N4O5S — CID 118537791

IUPAC5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc4c(c2)C(=O)NC4)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C33H26N4O5S/c34-19-24-16-21(8-9-31(24)42-25-11-14-41-15-12-25)27-10-13-35-32-29(27)18-30(22-6-7-23-20-36-33(38)28(23)17-22)37(32)43(39,40)26-4-2-1-3-5-26/h1-10,13,16-18,25H,11-12,14-15,20H2,(H,36,38)
InChIKeyIWXAWKMBTJJPTA-UHFFFAOYSA-N
MW590.66 g/mol
LogP5.28
Rot. Bonds6

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

5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537791) has the molecular formula C33H26N4O5S and a molecular weight of 590.66 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537791
Molecular FormulaC33H26N4O5S
Molecular Weight590.66 g/mol
Exact Mass590.16
IUPAC Name5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc4c(c2)C(=O)NC4)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C33H26N4O5S/c34-19-24-16-21(8-9-31(24)42-25-11-14-41-15-12-25)27-10-13-35-32-29(27)18-30(22-6-7-23-20-36-33(38)28(23)17-22)37(32)43(39,40)26-4-2-1-3-5-26/h1-10,13,16-18,25H,11-12,14-15,20H2,(H,36,38)
InChIKeyIWXAWKMBTJJPTA-UHFFFAOYSA-N
XLogP5.28
TPSA123.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537791) is 5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc4c(c2)C(=O)NC4)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is IWXAWKMBTJJPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O5S/c34-19-24-16-21(8-9-31(24)42-25-11-14-41-15-12-25)27-10-13-35-32-29(27)18-30(22-6-7-23-20-36-33(38)28(23)17-22)37(32)43(39,40)26-4-2-1-3-5-26/h1-10,13,16-18,25H,11-12,14-15,20H2,(H,36,38).
What are the key properties of 5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 590.66 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).