benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol

C125H110N19O8S- — CID 157313041

IUPACbenzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol
SMILESCN(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#Cc4cn[nH]c4)c3c2)cc1.COc1ccc(COCC#Cc2c[nH]c3ncc(-c4ccccc4)cc23)cc1.N#Cc1c[nH]c2ncc(-c3ccc(C(=O)NC4CC4)cc3)cc12.O=S([O-])c1ccccc1.OCC#Cc1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C24H20N2O2.C23H25N3O.C20H17N5.C18H14N4O.C18H17N3O.C16H12N2O.C6H6O2S/c1-27-22-11-9-18(10-12-22)17-28-13-5-8-20-15-25-24-23(20)14-21(16-26-24)19-6-3-2-4-7-19;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;1-25(2)18-7-5-15(6-8-18)17-9-19-16(12-21-20(19)22-13-17)4-3-14-10-23-24-11-14;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;7-9(8)6-4-2-1-3-5-6/h2-4,6-7,9-12,14-16H,13,17H2,1H3,(H,25,26);7-8,10-11,13-15,17,22,27H,3-6H2,1-2H3,(H,24,25);5-13H,1-2H3,(H,21,22)(H,23,24);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);1-5H,(H,7,8)/p-1
InChIKeyFESUKVCEJUCAAM-UHFFFAOYSA-M
MW2038.45 g/mol
LogP21.56
Rot. Bonds17

About benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol

benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol (PubChem CID 157313041) has the molecular formula C125H110N19O8S- and a molecular weight of 2038.45 g/mol. Its IUPAC name is benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Namebenzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol
PubChem CID157313041
Molecular FormulaC125H110N19O8S-
Molecular Weight2038.45 g/mol
Exact Mass2036.85
IUPAC Namebenzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol
SMILESCN(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#Cc4cn[nH]c4)c3c2)cc1.COc1ccc(COCC#Cc2c[nH]c3ncc(-c4ccccc4)cc23)cc1.N#Cc1c[nH]c2ncc(-c3ccc(C(=O)NC4CC4)cc3)cc12.O=S([O-])c1ccccc1.OCC#Cc1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C24H20N2O2.C23H25N3O.C20H17N5.C18H14N4O.C18H17N3O.C16H12N2O.C6H6O2S/c1-27-22-11-9-18(10-12-22)17-28-13-5-8-20-15-25-24-23(20)14-21(16-26-24)19-6-3-2-4-7-19;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;1-25(2)18-7-5-15(6-8-18)17-9-19-16(12-21-20(19)22-13-17)4-3-14-10-23-24-11-14;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;7-9(8)6-4-2-1-3-5-6/h2-4,6-7,9-12,14-16H,13,17H2,1H3,(H,25,26);7-8,10-11,13-15,17,22,27H,3-6H2,1-2H3,(H,24,25);5-13H,1-2H3,(H,21,22)(H,23,24);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);1-5H,(H,7,8)/p-1
InChIKeyFESUKVCEJUCAAM-UHFFFAOYSA-M
XLogP21.56
TPSA382.65 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002038.45
LogP ≤ 521.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?
The IUPAC name of benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol (CID 157313041) is benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol.
What is the SMILES notation for benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?
The canonical SMILES for benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;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#Cc4cn[nH]c4)c3c2)cc1.COc1ccc(COCC#Cc2c[nH]c3ncc(-c4ccccc4)cc23)cc1.N#Cc1c[nH]c2ncc(-c3ccc(C(=O)NC4CC4)cc3)cc12.O=S([O-])c1ccccc1.OCC#Cc1c[nH]c2ncc(-c3ccccc3)cc12.
What is the InChIKey of benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?
The InChIKey is FESUKVCEJUCAAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N2O2.C23H25N3O.C20H17N5.C18H14N4O.C18H17N3O.C16H12N2O.C6H6O2S/c1-27-22-11-9-18(10-12-22)17-28-13-5-8-20-15-25-24-23(20)14-21(16-26-24)19-6-3-2-4-7-19;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;1-25(2)18-7-5-15(6-8-18)17-9-19-16(12-21-20(19)22-13-17)4-3-14-10-23-24-11-14;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;7-9(8)6-4-2-1-3-5-6/h2-4,6-7,9-12,14-16H,13,17H2,1H3,(H,25,26);7-8,10-11,13-15,17,22,27H,3-6H2,1-2H3,(H,24,25);5-13H,1-2H3,(H,21,22)(H,23,24);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);1-5H,(H,7,8)/p-1.
What are the key properties of benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?
benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol has a molecular weight of 2038.45 g/mol, XLogP of 21.56, 17 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfinate;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-(1H-pyrazol-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol is sourced from PubChem (CID 157313041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).