2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C25H22N4O3S — CID 118537693

IUPAC2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N
InChIInChI=1S/C25H22N4O3S/c1-33(30,31)24-7-4-18(14-19(24)16-26)21-8-9-27-25-22(21)15-23(28-25)17-2-5-20(6-3-17)29-10-12-32-13-11-29/h2-9,14-15H,10-13H2,1H3,(H,27,28)
InChIKeyPHCZAGCCUDZWIS-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.01
Rot. Bonds4

About 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537693) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537693
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N
InChIInChI=1S/C25H22N4O3S/c1-33(30,31)24-7-4-18(14-19(24)16-26)21-8-9-27-25-22(21)15-23(28-25)17-2-5-20(6-3-17)29-10-12-32-13-11-29/h2-9,14-15H,10-13H2,1H3,(H,27,28)
InChIKeyPHCZAGCCUDZWIS-UHFFFAOYSA-N
XLogP4.01
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537693) is 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is CS(=O)(=O)c1ccc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.
What is the InChIKey of 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is PHCZAGCCUDZWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-33(30,31)24-7-4-18(14-19(24)16-26)21-8-9-27-25-22(21)15-23(28-25)17-2-5-20(6-3-17)29-10-12-32-13-11-29/h2-9,14-15H,10-13H2,1H3,(H,27,28).
What are the key properties of 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 458.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).