5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C29H26N4O4S — CID 118537545

IUPAC5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(C2=CCNC2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C29H26N4O4S/c30-18-22-16-20(6-7-28(22)37-23-10-14-36-15-11-23)25-9-13-32-29-26(25)17-27(21-8-12-31-19-21)33(29)38(34,35)24-4-2-1-3-5-24/h1-9,13,16-17,23,31H,10-12,14-15,19H2
InChIKeyOWNIFFFISCLSON-UHFFFAOYSA-N
MW526.62 g/mol
LogP4.36
Rot. Bonds6

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

5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537545) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537545
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC Name5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(C2=CCNC2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C29H26N4O4S/c30-18-22-16-20(6-7-28(22)37-23-10-14-36-15-11-23)25-9-13-32-29-26(25)17-27(21-8-12-31-19-21)33(29)38(34,35)24-4-2-1-3-5-24/h1-9,13,16-17,23,31H,10-12,14-15,19H2
InChIKeyOWNIFFFISCLSON-UHFFFAOYSA-N
XLogP4.36
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-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-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537545) is 5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(C2=CCNC2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is OWNIFFFISCLSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c30-18-22-16-20(6-7-28(22)37-23-10-14-36-15-11-23)25-9-13-32-29-26(25)17-27(21-8-12-31-19-21)33(29)38(34,35)24-4-2-1-3-5-24/h1-9,13,16-17,23,31H,10-12,14-15,19H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 526.62 g/mol, XLogP of 4.36, 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-(2,5-dihydro-1H-pyrrol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).