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

C44H34BBr2IN6O6S2 — CID 157467652

IUPAC5-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
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H16BrN3O2S.C14H10BrIN2O2S.C8H8BNO2/c1-14-2-5-18(6-3-14)29(27,28)26-13-20(19-11-17(23)12-25-22(19)26)15-4-7-21-16(10-15)8-9-24-21;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h2-13,24H,1H3;2-8H,1H3;1-5,10-12H
InChIKeyBUQYOGWOMILZEX-UHFFFAOYSA-N
MW1104.45 g/mol
LogP9.29
Rot. Bonds6

About 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

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 (PubChem CID 157467652) has the molecular formula C44H34BBr2IN6O6S2 and a molecular weight of 1104.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID157467652
Molecular FormulaC44H34BBr2IN6O6S2
Molecular Weight1104.45 g/mol
Exact Mass1101.95
IUPAC Name5-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
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H16BrN3O2S.C14H10BrIN2O2S.C8H8BNO2/c1-14-2-5-18(6-3-14)29(27,28)26-13-20(19-11-17(23)12-25-22(19)26)15-4-7-21-16(10-15)8-9-24-21;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h2-13,24H,1H3;2-8H,1H3;1-5,10-12H
InChIKeyBUQYOGWOMILZEX-UHFFFAOYSA-N
XLogP9.29
TPSA175.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.45
LogP ≤ 59.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

US9814704, Example 30
CID 70225829
5-bromo-3-(1H-indol-7-yl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 57731579
3-(1H-Indol-5-yl)-1-[(4-methylphenyl)sulfonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 59700011
5-bromo-3-(1H-indol-5-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 66779176
3-(1H-indol-5-yl)-5-(4-(piperazin-1-ylmethyl)phenyl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 70115701
1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
CID 70115827
5-bromo-3-(2,3-dihydro-1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 70225064
3-(1H-indol-5-yl)-5-(4-((3-methylpiperazin-1-yl)methyl)phenyl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 70648378
5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 70648475
3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
CID 70649711
CID 88218494
CID 88218494
1-(benzenesulfonyl)-5-bromo-3-(1H-indol-5-yl)-2-methylpyrrolo[2,3-b]pyridine
CID 89724931

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 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?
The InChIKey is BUQYOGWOMILZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O2S.C14H10BrIN2O2S.C8H8BNO2/c1-14-2-5-18(6-3-14)29(27,28)26-13-20(19-11-17(23)12-25-22(19)26)15-4-7-21-16(10-15)8-9-24-21;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h2-13,24H,1H3;2-8H,1H3;1-5,10-12H.
What are the key properties of 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?
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 has a molecular weight of 1104.45 g/mol, XLogP of 9.29, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157467652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).