disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine

C101H100BBrN10Na2O12S2 — CID 158200349

About disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine

disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158200349) has the molecular formula C101H100BBrN10Na2O12S2 and a molecular weight of 1846.80 g/mol. Its IUPAC name is disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 158200349
• Molecular Formula: C101H100BBrN10Na2O12S2
• Molecular Weight: 1846.80 g/mol
• Exact Mass: 1844.60
• IUPAC Name: disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC.CC.CC.CO.Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.O=CO[O-].OB(O)c1ccccc1.[H-].[Na+].[Na+].c1ccc(-c2c[nH]c3ncccc23)cc1.c1ccc(COc2ccc(-c3c[nH]c4ncccc34)cc2)cc1.c1ccc(COc2cccc(-c3c[nH]c4ncccc34)c2)cc1
• InChI: InChI=1S/C20H16N2O2S.2C20H16N2O.C14H11BrN2O2S.C13H10N2.C6H7BO2.3C2H6.CH2O3.CH4O.2Na.H/c1-15-9-11-17(12-10-15)25(23,24)22-14-19(16-6-3-2-4-7-16)18-8-5-13-21-20(18)22;1-2-6-15(7-3-1)14-23-17-9-4-8-16(12-17)19-13-22-20-18(19)10-5-11-21-20;1-2-5-15(6-3-1)14-23-17-10-8-16(9-11-17)19-13-22-20-18(19)7-4-12-21-20;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;1-2-5-10(6-3-1)12-9-15-13-11(12)7-4-8-14-13;8-7(9)6-4-2-1-3-5-6;3*1-2;2-1-4-3;1-2;;;/h2-14H,1H3;2*1-13H,14H2,(H,21,22);2-9H,1H3;1-9H,(H,14,15);1-5,8-9H;3*1-2H3;1,3H;2H,1H3;;;/q;;;;;;;;;;;2*+1;-1/p-1
• InChIKey: SAGITHLDWWHDPN-UHFFFAOYSA-M
• XLogP: 15.05
• TPSA: 318.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1846.80
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine (CID 158200349) is disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine is CC.CC.CC.CO.Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.O=CO[O-].OB(O)c1ccccc1.[H-].[Na+].[Na+].c1ccc(-c2c[nH]c3ncccc23)cc1.c1ccc(COc2ccc(-c3c[nH]c4ncccc34)cc2)cc1.c1ccc(COc2cccc(-c3c[nH]c4ncccc34)c2)cc1.

What is the InChIKey of disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is SAGITHLDWWHDPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N2O2S.2C20H16N2O.C14H11BrN2O2S.C13H10N2.C6H7BO2.3C2H6.CH2O3.CH4O.2Na.H/c1-15-9-11-17(12-10-15)25(23,24)22-14-19(16-6-3-2-4-7-16)18-8-5-13-21-20(18)22;1-2-6-15(7-3-1)14-23-17-9-4-8-16(12-17)19-13-22-20-18(19)10-5-11-21-20;1-2-5-15(6-3-1)14-23-17-10-8-16(9-11-17)19-13-22-20-18(19)7-4-12-21-20;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;1-2-5-10(6-3-1)12-9-15-13-11(12)7-4-8-14-13;8-7(9)6-4-2-1-3-5-6;3*1-2;2-1-4-3;1-2;;;/h2-14H,1H3;2*1-13H,14H2,(H,21,22);2-9H,1H3;1-9H,(H,14,15);1-5,8-9H;3*1-2H3;1,3H;2H,1H3;;;/q;;;;;;;;;;;2*+1;-1/p-1.

What are the key properties of disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine?

disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1846.80 g/mol, XLogP of 15.05, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane;hydride;methanol;1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine;oxido formate;phenylboronic acid;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158200349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).