4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol

C123H107N21O6S — CID 160844063

About 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol

4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol (PubChem CID 160844063) has the molecular formula C123H107N21O6S and a molecular weight of 2007.42 g/mol. Its IUPAC name is 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol
• PubChem CID: 160844063
• Molecular Formula: C123H107N21O6S
• Molecular Weight: 2007.42 g/mol
• Exact Mass: 2005.84
• IUPAC Name: 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol
• SMILES: CN(C)c1ccc(-c2cnc3[nH]cc(C#CC(O)C4CCCC4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(C#CCO)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(C#Cc4ccccn4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(C#Cc4cnn(S(=O)(=O)c5ccccc5)c4)c3c2)cc1.N#Cc1c[nH]c2ncc(-c3ccc(C(=O)NC4CC4)cc3)cc12.OCC#Cc1c[nH]c2ncc(-c3ccccc3)cc12
• InChI: InChI=1S/C26H21N5O2S.C23H25N3O.C22H18N4.C18H14N4O.C18H17N3O.C16H12N2O/c1-30(2)23-12-10-20(11-13-23)22-14-25-21(16-27-26(25)28-17-22)9-8-19-15-29-31(18-19)34(32,33)24-6-4-3-5-7-24;1-26(2)20-10-7-16(8-11-20)19-13-21-18(14-24-23(21)25-15-19)9-12-22(27)17-5-3-4-6-17;1-26(2)20-10-7-16(8-11-20)18-13-21-17(14-24-22(21)25-15-18)6-9-19-5-3-4-12-23-19;19-8-14-10-21-17-16(14)7-13(9-20-17)11-1-3-12(4-2-11)18(23)22-15-5-6-15;1-21(2)16-7-5-13(6-8-16)15-10-17-14(4-3-9-22)11-19-18(17)20-12-15;19-8-4-7-13-10-17-16-15(13)9-14(11-18-16)12-5-2-1-3-6-12/h3-7,10-18H,1-2H3,(H,27,28);7-8,10-11,13-15,17,22,27H,3-6H2,1-2H3,(H,24,25);3-5,7-8,10-15H,1-2H3,(H,24,25);1-4,7,9-10,15H,5-6H2,(H,20,21)(H,22,23);5-8,10-12,22H,9H2,1-2H3,(H,19,20);1-3,5-6,9-11,19H,8H2,(H,17,18)
• InChIKey: SIKIHZVQILNUPE-UHFFFAOYSA-N
• XLogP: 20.63
• TPSA: 363.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.42
LogP ≤ 5	20.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?

The IUPAC name of 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol (CID 160844063) is 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol.

What is the SMILES notation for 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?

The canonical SMILES for 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol is CN(C)c1ccc(-c2cnc3[nH]cc(C#CC(O)C4CCCC4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(C#CCO)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(C#Cc4ccccn4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(C#Cc4cnn(S(=O)(=O)c5ccccc5)c4)c3c2)cc1.N#Cc1c[nH]c2ncc(-c3ccc(C(=O)NC4CC4)cc3)cc12.OCC#Cc1c[nH]c2ncc(-c3ccccc3)cc12.

What is the InChIKey of 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?

The InChIKey is SIKIHZVQILNUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S.C23H25N3O.C22H18N4.C18H14N4O.C18H17N3O.C16H12N2O/c1-30(2)23-12-10-20(11-13-23)22-14-25-21(16-27-26(25)28-17-22)9-8-19-15-29-31(18-19)34(32,33)24-6-4-3-5-7-24;1-26(2)20-10-7-16(8-11-20)19-13-21-18(14-24-23(21)25-15-19)9-12-22(27)17-5-3-4-6-17;1-26(2)20-10-7-16(8-11-20)18-13-21-17(14-24-22(21)25-15-18)6-9-19-5-3-4-12-23-19;19-8-14-10-21-17-16(14)7-13(9-20-17)11-1-3-12(4-2-11)18(23)22-15-5-6-15;1-21(2)16-7-5-13(6-8-16)15-10-17-14(4-3-9-22)11-19-18(17)20-12-15;19-8-4-7-13-10-17-16-15(13)9-14(11-18-16)12-5-2-1-3-6-12/h3-7,10-18H,1-2H3,(H,27,28);7-8,10-11,13-15,17,22,27H,3-6H2,1-2H3,(H,24,25);3-5,7-8,10-15H,1-2H3,(H,24,25);1-4,7,9-10,15H,5-6H2,(H,20,21)(H,22,23);5-8,10-12,22H,9H2,1-2H3,(H,19,20);1-3,5-6,9-11,19H,8H2,(H,17,18).

What are the key properties of 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?

4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol has a molecular weight of 2007.42 g/mol, XLogP of 20.63, 15 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;N,N-dimethyl-4-[3-(2-pyridin-2-ylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol is sourced from PubChem (CID 160844063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).