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

C45H39N7O5S — CID 118561950

IUPAC5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1N1CCCC1=O.N#Cc1ccccc1N1CCCC1=O
InChIInChI=1S/C34H29N5O4S.C11H10N2O/c35-23-26-21-25(10-13-31(26)38-16-4-7-33(38)40)29-14-15-36-34-30(29)22-32(39(34)44(41,42)28-5-2-1-3-6-28)24-8-11-27(12-9-24)37-17-19-43-20-18-37;12-8-9-4-1-2-5-10(9)13-7-3-6-11(13)14/h1-3,5-6,8-15,21-22H,4,7,16-20H2;1-2,4-5H,3,6-7H2
InChIKeyAZGIETBHZTVORS-UHFFFAOYSA-N
MW789.92 g/mol
LogP7.13
Rot. Bonds7

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

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile (PubChem CID 118561950) has the molecular formula C45H39N7O5S and a molecular weight of 789.92 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile
PubChem CID118561950
Molecular FormulaC45H39N7O5S
Molecular Weight789.92 g/mol
Exact Mass789.27
IUPAC Name5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1N1CCCC1=O.N#Cc1ccccc1N1CCCC1=O
InChIInChI=1S/C34H29N5O4S.C11H10N2O/c35-23-26-21-25(10-13-31(26)38-16-4-7-33(38)40)29-14-15-36-34-30(29)22-32(39(34)44(41,42)28-5-2-1-3-6-28)24-8-11-27(12-9-24)37-17-19-43-20-18-37;12-8-9-4-1-2-5-10(9)13-7-3-6-11(13)14/h1-3,5-6,8-15,21-22H,4,7,16-20H2;1-2,4-5H,3,6-7H2
InChIKeyAZGIETBHZTVORS-UHFFFAOYSA-N
XLogP7.13
TPSA152.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.92
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile (CID 118561950) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1N1CCCC1=O.N#Cc1ccccc1N1CCCC1=O.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile?
The InChIKey is AZGIETBHZTVORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O4S.C11H10N2O/c35-23-26-21-25(10-13-31(26)38-16-4-7-33(38)40)29-14-15-36-34-30(29)22-32(39(34)44(41,42)28-5-2-1-3-6-28)24-8-11-27(12-9-24)37-17-19-43-20-18-37;12-8-9-4-1-2-5-10(9)13-7-3-6-11(13)14/h1-3,5-6,8-15,21-22H,4,7,16-20H2;1-2,4-5H,3,6-7H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile?
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile has a molecular weight of 789.92 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;2-(2-oxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 118561950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).