1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid

C82H69BBr2ClIN12O10S4 — CID 158906699

IUPAC1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid
SMILESBrc1cnc2[nH]ccc2c1.Cc1cnc2[nH]c(-c3ccccc3)cc2c1.Cc1cnc2[nH]c(I)cc2c1.Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1.Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2cc(Br)cnc21.OB(O)c1ccccc1
InChIInChI=1S/2C14H12N2O2S.C14H12N2.C13H9BrN2O2S.C8H7IN2.C7H5BrN2.C6H7BO2.C6H5ClO2S/c2*1-11-9-12-7-8-16(14(12)15-10-11)19(17,18)13-5-3-2-4-6-13;1-10-7-12-8-13(16-14(12)15-9-10)11-5-3-2-4-6-11;14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12;1-5-2-6-3-7(9)11-8(6)10-4-5;8-6-3-5-1-2-9-7(5)10-4-6;8-7(9)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6/h2*2-10H,1H3;2-9H,1H3,(H,15,16);1-9H;2-4H,1H3,(H,10,11);1-4H,(H,9,10);1-5,8-9H;1-5H
InChIKeyJGDDGIOZRXXMPX-UHFFFAOYSA-N
MW1843.77 g/mol
LogP17.52
Rot. Bonds9

About 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid

1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid (PubChem CID 158906699) has the molecular formula C82H69BBr2ClIN12O10S4 and a molecular weight of 1843.77 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid
PubChem CID158906699
Molecular FormulaC82H69BBr2ClIN12O10S4
Molecular Weight1843.77 g/mol
Exact Mass1840.13
IUPAC Name1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid
SMILESBrc1cnc2[nH]ccc2c1.Cc1cnc2[nH]c(-c3ccccc3)cc2c1.Cc1cnc2[nH]c(I)cc2c1.Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1.Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2cc(Br)cnc21.OB(O)c1ccccc1
InChIInChI=1S/2C14H12N2O2S.C14H12N2.C13H9BrN2O2S.C8H7IN2.C7H5BrN2.C6H7BO2.C6H5ClO2S/c2*1-11-9-12-7-8-16(14(12)15-10-11)19(17,18)13-5-3-2-4-6-13;1-10-7-12-8-13(16-14(12)15-9-10)11-5-3-2-4-6-11;14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12;1-5-2-6-3-7(9)11-8(6)10-4-5;8-6-3-5-1-2-9-7(5)10-4-6;8-7(9)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6/h2*2-10H,1H3;2-9H,1H3,(H,15,16);1-9H;2-4H,1H3,(H,10,11);1-4H,(H,9,10);1-5,8-9H;1-5H
InChIKeyJGDDGIOZRXXMPX-UHFFFAOYSA-N
XLogP17.52
TPSA316.52 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001843.77
LogP ≤ 517.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid with MolForge

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Related Compounds

5-bromo-N-(1,1-dioxothian-4-yl)-2-methylthiophene-3-sulfonamide;5-bromo-2-methylthiophene-3-sulfonyl chloride;1,1-dioxothian-4-amine;N-(1,1-dioxothian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 161644347
azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3,5-dimethylpyridin-2-amine;ethynyl(trimethyl)silane;methane;4-methylbenzenesulfonyl chloride;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-methylpyridin-2-amine;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(2-trimethylsilylethynyl)pyridin-2-amine;yttrium;hydrate
CID 157181574
5-bromo-3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1H-indol-5-ylboronic acid
CID 157467652
5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridine;5-bromo-1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridine;3-bromo-5-pyridin-3-yl-7H-cyclopenta[b]pyridine;1-methyl-3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 157498951
bis(1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid
CID 157503516
5-bromo-3-(2-cyclohexylethynyl)pyridin-2-amine;5-bromo-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodopyridin-2-amine;2-cyclohexyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 157595249
CID 157623901
CID 157623901
3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;3-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridine;5-chloro-3-iodopyridin-2-amine;bis(5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine);N-[(4-chlorophenyl)methyl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;5-chloropyridin-2-amine;5-chloro-1H-pyrrolo[2,3-b]pyridine;5-chloro-3-(2-trimethylsilylethynyl)pyridin-2-amine;2,6-dibromopyridine;ethynyl(trimethyl)silane
CID 157693024
4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine
CID 157962909
5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 157997396
potassium;5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]pyrrolo[2,3-b]pyridine;5-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine;(5-bromo-4-chloropyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;5-bromo-N-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]pyrrolo[2,3-b]pyridin-4-amine;4-chloro-1H-pyrrolo[2,3-b]pyridine;(4-chloropyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-methylcyclohexan-1-amine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane;fluoride
CID 158178089
1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 158353022

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid?
The IUPAC name of 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid (CID 158906699) is 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid is Brc1cnc2[nH]ccc2c1.Cc1cnc2[nH]c(-c3ccccc3)cc2c1.Cc1cnc2[nH]c(I)cc2c1.Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1.Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2cc(Br)cnc21.OB(O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid?
The InChIKey is JGDDGIOZRXXMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2O2S.C14H12N2.C13H9BrN2O2S.C8H7IN2.C7H5BrN2.C6H7BO2.C6H5ClO2S/c2*1-11-9-12-7-8-16(14(12)15-10-11)19(17,18)13-5-3-2-4-6-13;1-10-7-12-8-13(16-14(12)15-9-10)11-5-3-2-4-6-11;14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12;1-5-2-6-3-7(9)11-8(6)10-4-5;8-6-3-5-1-2-9-7(5)10-4-6;8-7(9)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6/h2*2-10H,1H3;2-9H,1H3,(H,15,16);1-9H;2-4H,1H3,(H,10,11);1-4H,(H,9,10);1-5,8-9H;1-5H.
What are the key properties of 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid?
1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid has a molecular weight of 1843.77 g/mol, XLogP of 17.52, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine);5-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid is sourced from PubChem (CID 158906699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).