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

C87H78IN9O12S2 — CID 159190244

IUPAC5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1cccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)c1.CC(C)(O)c1cccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3n2S(=O)(=O)c2ccccc2)c1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C34H31N3O5S.C28H27N3O3.C25H20IN3O4S/c1-34(2,38)26-8-6-7-24(20-26)31-21-30-29(13-16-36-33(30)37(31)43(39,40)28-9-4-3-5-10-28)23-11-12-32(25(19-23)22-35)42-27-14-17-41-18-15-27;1-28(2,32)21-5-3-4-19(15-21)25-16-24-23(8-11-30-27(24)31-25)18-6-7-26(20(14-18)17-29)34-22-9-12-33-13-10-22;26-24-15-22-21(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/h3-13,16,19-21,27,38H,14-15,17-18H2,1-2H3;3-8,11,14-16,22,32H,9-10,12-13H2,1-2H3,(H,30,31);1-8,11,14-15,19H,9-10,12-13H2
InChIKeyKNZLOVXLVQBRQI-UHFFFAOYSA-N
MW1632.67 g/mol
LogP16.79
Rot. Bonds17

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

5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159190244) has the molecular formula C87H78IN9O12S2 and a molecular weight of 1632.67 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID159190244
Molecular FormulaC87H78IN9O12S2
Molecular Weight1632.67 g/mol
Exact Mass1631.43
IUPAC Name5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1cccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)c1.CC(C)(O)c1cccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3n2S(=O)(=O)c2ccccc2)c1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C34H31N3O5S.C28H27N3O3.C25H20IN3O4S/c1-34(2,38)26-8-6-7-24(20-26)31-21-30-29(13-16-36-33(30)37(31)43(39,40)28-9-4-3-5-10-28)23-11-12-32(25(19-23)22-35)42-27-14-17-41-18-15-27;1-28(2,32)21-5-3-4-19(15-21)25-16-24-23(8-11-30-27(24)31-25)18-6-7-26(20(14-18)17-29)34-22-9-12-33-13-10-22;26-24-15-22-21(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/h3-13,16,19-21,27,38H,14-15,17-18H2,1-2H3;3-8,11,14-16,22,32H,9-10,12-13H2,1-2H3,(H,30,31);1-8,11,14-15,19H,9-10,12-13H2
InChIKeyKNZLOVXLVQBRQI-UHFFFAOYSA-N
XLogP16.79
TPSA299.81 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.67
LogP ≤ 516.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-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

Related Compounds

[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanol;[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanol
CID 157666872
5-(1-(phenylsulfonyl)-2-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537378
5-[1-(Benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537391
(R)-5-(2-(4-(2-hydroxypropan-2-yl)phenyl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(pyrrolidin-3-yloxy)benzonitrile
CID 118537457
5-[2-[4-(2-Hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyrrolidin-3-yloxybenzonitrile
CID 118537460
5-(6-(6-(tert-butoxy)pyridin-3-yl)-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537532
5-(2-(2,5-dihydro-1H-pyrrol-3-yl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537545
5,5'-(1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-2,4-diyl)bis(2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile)
CID 118537554
N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide
CID 118537670
5-(2-(6-aminopyridin-3-yl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537685
5-[1-(Benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537698
5-(1-(phenylsulfonyl)-2-(4-(piperazin-1-yl)phenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537725

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159190244) is 5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(O)c1cccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)c1.CC(C)(O)c1cccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3n2S(=O)(=O)c2ccccc2)c1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is KNZLOVXLVQBRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O5S.C28H27N3O3.C25H20IN3O4S/c1-34(2,38)26-8-6-7-24(20-26)31-21-30-29(13-16-36-33(30)37(31)43(39,40)28-9-4-3-5-10-28)23-11-12-32(25(19-23)22-35)42-27-14-17-41-18-15-27;1-28(2,32)21-5-3-4-19(15-21)25-16-24-23(8-11-30-27(24)31-25)18-6-7-26(20(14-18)17-29)34-22-9-12-33-13-10-22;26-24-15-22-21(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/h3-13,16,19-21,27,38H,14-15,17-18H2,1-2H3;3-8,11,14-16,22,32H,9-10,12-13H2,1-2H3,(H,30,31);1-8,11,14-15,19H,9-10,12-13H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1632.67 g/mol, XLogP of 16.79, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[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;5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159190244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).