5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C84H80BrCl2N13O7S — CID 158943436

IUPAC5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1CN1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1CN1CCOCC1.N#Cc1cc(Cl)ccc1CBr.N#Cc1cc(Cl)ccc1CN1CCOCC1
InChIInChI=1S/C35H33N5O4S.C29H29N5O2.C12H13ClN2O.C8H5BrClN/c36-24-29-22-27(6-7-28(29)25-38-14-18-43-19-15-38)32-12-13-37-35-33(32)23-34(40(35)45(41,42)31-4-2-1-3-5-31)26-8-10-30(11-9-26)39-16-20-44-21-17-39;30-19-24-17-22(1-2-23(24)20-33-9-13-35-14-10-33)26-7-8-31-29-27(26)18-28(32-29)21-3-5-25(6-4-21)34-11-15-36-16-12-34;13-12-2-1-10(11(7-12)8-14)9-15-3-5-16-6-4-15;9-4-6-1-2-8(10)3-7(6)5-11/h1-13,22-23H,14-21,25H2;1-8,17-18H,9-16,20H2,(H,31,32);1-2,7H,3-6,9H2;1-3H,4H2
InChIKeyJKNMSFNDLRYGAU-UHFFFAOYSA-N
MW1566.52 g/mol
LogP14.74
Rot. Bonds15

About 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 158943436) has the molecular formula C84H80BrCl2N13O7S and a molecular weight of 1566.52 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID158943436
Molecular FormulaC84H80BrCl2N13O7S
Molecular Weight1566.52 g/mol
Exact Mass1563.46
IUPAC Name5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1CN1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1CN1CCOCC1.N#Cc1cc(Cl)ccc1CBr.N#Cc1cc(Cl)ccc1CN1CCOCC1
InChIInChI=1S/C35H33N5O4S.C29H29N5O2.C12H13ClN2O.C8H5BrClN/c36-24-29-22-27(6-7-28(29)25-38-14-18-43-19-15-38)32-12-13-37-35-33(32)23-34(40(35)45(41,42)31-4-2-1-3-5-31)26-8-10-30(11-9-26)39-16-20-44-21-17-39;30-19-24-17-22(1-2-23(24)20-33-9-13-35-14-10-33)26-7-8-31-29-27(26)18-28(32-29)21-3-5-25(6-4-21)34-11-15-36-16-12-34;13-12-2-1-10(11(7-12)8-14)9-15-3-5-16-6-4-15;9-4-6-1-2-8(10)3-7(6)5-11/h1-13,22-23H,14-21,25H2;1-8,17-18H,9-16,20H2,(H,31,32);1-2,7H,3-6,9H2;1-3H,4H2
InChIKeyJKNMSFNDLRYGAU-UHFFFAOYSA-N
XLogP14.74
TPSA238.15 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001566.52
LogP ≤ 514.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile with MolForge

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Related Compounds

4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methylbenzonitrile;2-methyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 158133162
1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 158353022

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-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 158943436) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1CN1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1CN1CCOCC1.N#Cc1cc(Cl)ccc1CBr.N#Cc1cc(Cl)ccc1CN1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is JKNMSFNDLRYGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O4S.C29H29N5O2.C12H13ClN2O.C8H5BrClN/c36-24-29-22-27(6-7-28(29)25-38-14-18-43-19-15-38)32-12-13-37-35-33(32)23-34(40(35)45(41,42)31-4-2-1-3-5-31)26-8-10-30(11-9-26)39-16-20-44-21-17-39;30-19-24-17-22(1-2-23(24)20-33-9-13-35-14-10-33)26-7-8-31-29-27(26)18-28(32-29)21-3-5-25(6-4-21)34-11-15-36-16-12-34;13-12-2-1-10(11(7-12)8-14)9-15-3-5-16-6-4-15;9-4-6-1-2-8(10)3-7(6)5-11/h1-13,22-23H,14-21,25H2;1-8,17-18H,9-16,20H2,(H,31,32);1-2,7H,3-6,9H2;1-3H,4H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 1566.52 g/mol, XLogP of 14.74, 15 rotatable bonds, 1 hydrogen bond donors, and 19 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-(morpholin-4-ylmethyl)benzonitrile;2-(bromomethyl)-5-chlorobenzonitrile;5-chloro-2-(morpholin-4-ylmethyl)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 158943436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).