disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate

C75H62BBrN12Na2O14S2 — CID 162119604

About disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate

disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate (PubChem CID 162119604) has the molecular formula C75H62BBrN12Na2O14S2 and a molecular weight of 1556.22 g/mol. Its IUPAC name is disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate.

Molecular Properties

• Compound Name: disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate
• PubChem CID: 162119604
• Molecular Formula: C75H62BBrN12Na2O14S2
• Molecular Weight: 1556.22 g/mol
• Exact Mass: 1554.30
• IUPAC Name: disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate
• SMILES: COc1cc(-c2c[nH]c3ncccc23)ccc1C#N.COc1cc(-c2c[nH]c3ncccc23)ccc1C(N)=O.COc1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)ccc1C#N.COc1cc(B(O)O)ccc1C#N.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.O=CO[O-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C22H17N3O3S.C15H13N3O2.C15H11N3O.C14H11BrN2O2S.C8H8BNO3.CH2O3.2Na.H/c1-15-5-9-18(10-6-15)29(26,27)25-14-20(19-4-3-11-24-22(19)25)16-7-8-17(13-23)21(12-16)28-2;1-20-13-7-9(4-5-11(13)14(16)19)12-8-18-15-10(12)3-2-6-17-15;1-19-14-7-10(4-5-11(14)8-16)13-9-18-15-12(13)3-2-6-17-15;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;1-13-8-4-7(9(11)12)3-2-6(8)5-10;2-1-4-3;;;/h3-12,14H,1-2H3;2-8H,1H3,(H2,16,19)(H,17,18);2-7,9H,1H3,(H,17,18);2-9H,1H3;2-4,11-12H,1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1
• InChIKey: MDRHBAZBYLNSCL-UHFFFAOYSA-M
• XLogP: 4.72
• TPSA: 402.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1556.22
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate?

The IUPAC name of disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate (CID 162119604) is disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate.

What is the SMILES notation for disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate?

The canonical SMILES for disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate is COc1cc(-c2c[nH]c3ncccc23)ccc1C#N.COc1cc(-c2c[nH]c3ncccc23)ccc1C(N)=O.COc1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)ccc1C#N.COc1cc(B(O)O)ccc1C#N.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.O=CO[O-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate?

The InChIKey is MDRHBAZBYLNSCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N3O3S.C15H13N3O2.C15H11N3O.C14H11BrN2O2S.C8H8BNO3.CH2O3.2Na.H/c1-15-5-9-18(10-6-15)29(26,27)25-14-20(19-4-3-11-24-22(19)25)16-7-8-17(13-23)21(12-16)28-2;1-20-13-7-9(4-5-11(13)14(16)19)12-8-18-15-10(12)3-2-6-17-15;1-19-14-7-10(4-5-11(14)8-16)13-9-18-15-12(13)3-2-6-17-15;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;1-13-8-4-7(9(11)12)3-2-6(8)5-10;2-1-4-3;;;/h3-12,14H,1-2H3;2-8H,1H3,(H2,16,19)(H,17,18);2-7,9H,1H3,(H,17,18);2-9H,1H3;2-4,11-12H,1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1.

What are the key properties of disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate?

disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate has a molecular weight of 1556.22 g/mol, XLogP of 4.72, 14 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-cyano-3-methoxyphenyl)boronic acid;hydride;2-methoxy-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;oxido formate is sourced from PubChem (CID 162119604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).