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

C31H28N4O6S — CID 118537329

IUPAC5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(C2=CCN(C(=O)CO)C2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C31H28N4O6S/c32-18-23-16-21(6-7-29(23)41-24-10-14-40-15-11-24)26-8-12-33-31-27(26)17-28(22-9-13-34(19-22)30(37)20-36)35(31)42(38,39)25-4-2-1-3-5-25/h1-9,12,16-17,24,36H,10-11,13-15,19-20H2
InChIKeyCQIIBDVEDNTPBH-UHFFFAOYSA-N
MW584.65 g/mol
LogP3.59
Rot. Bonds7

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

5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537329) has the molecular formula C31H28N4O6S and a molecular weight of 584.65 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537329
Molecular FormulaC31H28N4O6S
Molecular Weight584.65 g/mol
Exact Mass584.17
IUPAC Name5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(C2=CCN(C(=O)CO)C2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C31H28N4O6S/c32-18-23-16-21(6-7-29(23)41-24-10-14-40-15-11-24)26-8-12-33-31-27(26)17-28(22-9-13-34(19-22)30(37)20-36)35(31)42(38,39)25-4-2-1-3-5-25/h1-9,12,16-17,24,36H,10-11,13-15,19-20H2
InChIKeyCQIIBDVEDNTPBH-UHFFFAOYSA-N
XLogP3.59
TPSA134.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537329) is 5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(C2=CCN(C(=O)CO)C2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is CQIIBDVEDNTPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O6S/c32-18-23-16-21(6-7-29(23)41-24-10-14-40-15-11-24)26-8-12-33-31-27(26)17-28(22-9-13-34(19-22)30(37)20-36)35(31)42(38,39)25-4-2-1-3-5-25/h1-9,12,16-17,24,36H,10-11,13-15,19-20H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 584.65 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).