5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C36H34N4O5S — CID 118537711

IUPAC5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCOCC4)cc3)cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc32)cc1
InChIInChI=1S/C36H34N4O5S/c1-25-2-9-31(10-3-25)46(41,42)40-34(26-4-7-29(8-5-26)39-16-20-44-21-17-39)23-33-32(12-15-38-36(33)40)27-6-11-35(28(22-27)24-37)45-30-13-18-43-19-14-30/h2-12,15,22-23,30H,13-14,16-21H2,1H3
InChIKeyGHYVNOQJODAYKV-UHFFFAOYSA-N
MW634.76 g/mol
LogP6.18
Rot. Bonds7

About 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537711) has the molecular formula C36H34N4O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537711
Molecular FormulaC36H34N4O5S
Molecular Weight634.76 g/mol
Exact Mass634.22
IUPAC Name5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCOCC4)cc3)cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc32)cc1
InChIInChI=1S/C36H34N4O5S/c1-25-2-9-31(10-3-25)46(41,42)40-34(26-4-7-29(8-5-26)39-16-20-44-21-17-39)23-33-32(12-15-38-36(33)40)27-6-11-35(28(22-27)24-37)45-30-13-18-43-19-14-30/h2-12,15,22-23,30H,13-14,16-21H2,1H3
InChIKeyGHYVNOQJODAYKV-UHFFFAOYSA-N
XLogP6.18
TPSA106.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[[4-(4-Cyano-2,6-dimethylphenoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 145987095
US10072001, Example 77
CID 118537452
US10072001, Example 172
CID 118537583
US10072001, Example 47
CID 118537799
US10072001, Example 54
CID 118537377
US10072001, Example 82
CID 118537548
US9814704, Example 34
CID 68050992
US10072001, Example 12
CID 118537354
US10072001, Example 85
CID 118537376
US10072001, Example 240
CID 118537408
US10072001, Example 235
CID 118537415
US10072001, Example 239
CID 118537419

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537711) is 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCOCC4)cc3)cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc32)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is GHYVNOQJODAYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5S/c1-25-2-9-31(10-3-25)46(41,42)40-34(26-4-7-29(8-5-26)39-16-20-44-21-17-39)23-33-32(12-15-38-36(33)40)27-6-11-35(28(22-27)24-37)45-30-13-18-43-19-14-30/h2-12,15,22-23,30H,13-14,16-21H2,1H3.
What are the key properties of 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 634.76 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).