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

C35H32N4O5S — CID 118537483

IUPAC5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2cccc(N4CCOCC4)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C35H32N4O5S/c36-24-27-21-25(9-10-34(27)44-29-12-17-42-18-13-29)31-11-14-37-35-32(31)23-33(39(35)45(40,41)30-7-2-1-3-8-30)26-5-4-6-28(22-26)38-15-19-43-20-16-38/h1-11,14,21-23,29H,12-13,15-20H2
InChIKeyNIPWYDFCLABQCB-UHFFFAOYSA-N
MW620.73 g/mol
LogP5.87
Rot. Bonds7

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

5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537483) has the molecular formula C35H32N4O5S and a molecular weight of 620.73 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537483
Molecular FormulaC35H32N4O5S
Molecular Weight620.73 g/mol
Exact Mass620.21
IUPAC Name5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2cccc(N4CCOCC4)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C35H32N4O5S/c36-24-27-21-25(9-10-34(27)44-29-12-17-42-18-13-29)31-11-14-37-35-32(31)23-33(39(35)45(40,41)30-7-2-1-3-8-30)26-5-4-6-28(22-26)38-15-19-43-20-16-38/h1-11,14,21-23,29H,12-13,15-20H2
InChIKeyNIPWYDFCLABQCB-UHFFFAOYSA-N
XLogP5.87
TPSA106.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537483) is 5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2cccc(N4CCOCC4)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is NIPWYDFCLABQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O5S/c36-24-27-21-25(9-10-34(27)44-29-12-17-42-18-13-29)31-11-14-37-35-32(31)23-33(39(35)45(40,41)30-7-2-1-3-8-30)26-5-4-6-28(22-26)38-15-19-43-20-16-38/h1-11,14,21-23,29H,12-13,15-20H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 620.73 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).