1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol

C98H85BrF3N17O13S4 — CID 158772854

About 1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol

1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol (PubChem CID 158772854) has the molecular formula C98H85BrF3N17O13S4 and a molecular weight of 1974.03 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol
• PubChem CID: 158772854
• Molecular Formula: C98H85BrF3N17O13S4
• Molecular Weight: 1974.03 g/mol
• Exact Mass: 1971.45
• IUPAC Name: 1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol
• SMILES: C#CCO.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(C#CCF)cc3c2)c1C.Cc1[nH]nc(C(=O)O)c1C.Cc1cnc2c(c1)cc(Br)n2S(=O)(=O)c1ccccc1.Cc1cnc2c(c1)cc(C#CCF)n2S(=O)(=O)c1ccccc1.Cc1cnc2c(c1)cc(C#CCO)n2S(=O)(=O)c1ccccc1.Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1.Nc1cnc2[nH]c(C#CCF)cc2c1
• InChI: InChI=1S/C17H15FN4O.C17H13FN2O2S.C17H14N2O3S.C14H11BrN2O2S.C14H12N2O2S.C10H8FN3.C6H8N2O2.C3H4O/c1-10-11(2)21-22-16(10)15(23)7-12-6-13-8-14(4-3-5-18)20-17(13)19-9-12;1-13-10-14-11-15(6-5-9-18)20(17(14)19-12-13)23(21,22)16-7-3-2-4-8-16;1-13-10-14-11-15(6-5-9-20)19(17(14)18-12-13)23(21,22)16-7-3-2-4-8-16;1-10-7-11-8-13(15)17(14(11)16-9-10)20(18,19)12-5-3-2-4-6-12;1-11-9-12-7-8-16(14(12)15-10-11)19(17,18)13-5-3-2-4-6-13;11-3-1-2-9-5-7-4-8(12)6-13-10(7)14-9;1-3-4(2)7-8-5(3)6(9)10;1-2-3-4/h6,8-9H,5,7H2,1-2H3,(H,19,20)(H,21,22);2-4,7-8,10-12H,9H2,1H3;2-4,7-8,10-12,20H,9H2,1H3;2-9H,1H3;2-10H,1H3;4-6H,3,12H2,(H,13,14);1-2H3,(H,7,8)(H,9,10);1,4H,3H2
• InChIKey: IQCBLJOAOFBPFW-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 443.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1974.03
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol?

The IUPAC name of 1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol (CID 158772854) is 1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol.

What is the SMILES notation for 1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol?

The canonical SMILES for 1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol is C#CCO.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(C#CCF)cc3c2)c1C.Cc1[nH]nc(C(=O)O)c1C.Cc1cnc2c(c1)cc(Br)n2S(=O)(=O)c1ccccc1.Cc1cnc2c(c1)cc(C#CCF)n2S(=O)(=O)c1ccccc1.Cc1cnc2c(c1)cc(C#CCO)n2S(=O)(=O)c1ccccc1.Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1.Nc1cnc2[nH]c(C#CCF)cc2c1.

What is the InChIKey of 1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol?

The InChIKey is IQCBLJOAOFBPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O.C17H13FN2O2S.C17H14N2O3S.C14H11BrN2O2S.C14H12N2O2S.C10H8FN3.C6H8N2O2.C3H4O/c1-10-11(2)21-22-16(10)15(23)7-12-6-13-8-14(4-3-5-18)20-17(13)19-9-12;1-13-10-14-11-15(6-5-9-18)20(17(14)19-12-13)23(21,22)16-7-3-2-4-8-16;1-13-10-14-11-15(6-5-9-20)19(17(14)18-12-13)23(21,22)16-7-3-2-4-8-16;1-10-7-11-8-13(15)17(14(11)16-9-10)20(18,19)12-5-3-2-4-6-12;1-11-9-12-7-8-16(14(12)15-10-11)19(17,18)13-5-3-2-4-6-13;11-3-1-2-9-5-7-4-8(12)6-13-10(7)14-9;1-3-4(2)7-8-5(3)6(9)10;1-2-3-4/h6,8-9H,5,7H2,1-2H3,(H,19,20)(H,21,22);2-4,7-8,10-12H,9H2,1H3;2-4,7-8,10-12,20H,9H2,1H3;2-9H,1H3;2-10H,1H3;4-6H,3,12H2,(H,13,14);1-2H3,(H,7,8)(H,9,10);1,4H,3H2.

What are the key properties of 1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol?

1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol has a molecular weight of 1974.03 g/mol, XLogP of 15.21, 12 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-2-bromo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-(3-fluoroprop-1-ynyl)-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(3-fluoroprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;prop-2-yn-1-ol is sourced from PubChem (CID 158772854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).