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

C26H23N3O3S — CID 144973232

IUPAC5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)ccnc2n1S(=O)c1ccccc1
InChIInChI=1S/C26H23N3O3S/c1-18-15-24-23(9-12-28-26(24)29(18)33(30)22-5-3-2-4-6-22)19-7-8-25(20(16-19)17-27)32-21-10-13-31-14-11-21/h2-9,12,15-16,21H,10-11,13-14H2,1H3
InChIKeyGLYHJINSGPRPHQ-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.01
Rot. Bonds5

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

5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 144973232) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID144973232
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)ccnc2n1S(=O)c1ccccc1
InChIInChI=1S/C26H23N3O3S/c1-18-15-24-23(9-12-28-26(24)29(18)33(30)22-5-3-2-4-6-22)19-7-8-25(20(16-19)17-27)32-21-10-13-31-14-11-21/h2-9,12,15-16,21H,10-11,13-14H2,1H3
InChIKeyGLYHJINSGPRPHQ-UHFFFAOYSA-N
XLogP5.01
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537378
N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 118537670
benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973187
5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile
CID 144973057
5-[2-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;hydrate
CID 159194566
5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537675
benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973270
4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
CID 118561945
5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537627
5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123443117
benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973141
5-[2-(4-morpholin-4-ylphenyl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71679191

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 144973232) is 5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cc1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)ccnc2n1S(=O)c1ccccc1.
What is the InChIKey of 5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is GLYHJINSGPRPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-18-15-24-23(9-12-28-26(24)29(18)33(30)22-5-3-2-4-6-22)19-7-8-25(20(16-19)17-27)32-21-10-13-31-14-11-21/h2-9,12,15-16,21H,10-11,13-14H2,1H3.
What are the key properties of 5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 457.56 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 144973232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).