8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline

C59H47BBrN11O8S4 — CID 157464685

IUPAC8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline
SMILESCC1(C)OB(c2cn(S(=O)(=O)c3cccc4cccnc34)c3ncccc23)OC1(C)C.CSc1nccc(-c2cn(S(=O)(=O)c3cccc4cccnc34)c3ncccc23)n1.O=S(=O)(c1cccc2cccnc12)n1cc(Br)c2cccnc21
InChIInChI=1S/C22H22BN3O4S.C21H15N5O2S2.C16H10BrN3O2S/c1-21(2)22(3,4)30-23(29-21)17-14-26(20-16(17)10-7-13-25-20)31(27,28)18-11-5-8-15-9-6-12-24-19(15)18;1-29-21-24-12-9-17(25-21)16-13-26(20-15(16)7-4-11-23-20)30(27,28)18-8-2-5-14-6-3-10-22-19(14)18;17-13-10-20(16-12(13)6-3-9-19-16)23(21,22)14-7-1-4-11-5-2-8-18-15(11)14/h5-14H,1-4H3;2-13H,1H3;1-10H
InChIKeyBUIIGVHXDLBABD-UHFFFAOYSA-N
MW1257.08 g/mol
LogP10.71
Rot. Bonds9

About 8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline

8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline (PubChem CID 157464685) has the molecular formula C59H47BBrN11O8S4 and a molecular weight of 1257.08 g/mol. Its IUPAC name is 8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline
PubChem CID157464685
Molecular FormulaC59H47BBrN11O8S4
Molecular Weight1257.08 g/mol
Exact Mass1255.18
IUPAC Name8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline
SMILESCC1(C)OB(c2cn(S(=O)(=O)c3cccc4cccnc34)c3ncccc23)OC1(C)C.CSc1nccc(-c2cn(S(=O)(=O)c3cccc4cccnc34)c3ncccc23)n1.O=S(=O)(c1cccc2cccnc12)n1cc(Br)c2cccnc21
InChIInChI=1S/C22H22BN3O4S.C21H15N5O2S2.C16H10BrN3O2S/c1-21(2)22(3,4)30-23(29-21)17-14-26(20-16(17)10-7-13-25-20)31(27,28)18-11-5-8-15-9-6-12-24-19(15)18;1-29-21-24-12-9-17(25-21)16-13-26(20-15(16)7-4-11-23-20)30(27,28)18-8-2-5-14-6-3-10-22-19(14)18;17-13-10-20(16-12(13)6-3-9-19-16)23(21,22)14-7-1-4-11-5-2-8-18-15(11)14/h5-14H,1-4H3;2-13H,1H3;1-10H
InChIKeyBUIIGVHXDLBABD-UHFFFAOYSA-N
XLogP10.71
TPSA238.79 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.08
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline with MolForge

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Related Compounds

6-bromo-3-pyrimidin-2-ylimidazo[1,2-a]pyridine;N-[5-(3-pyrimidin-2-ylimidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 157117027
CID 157309315
CID 157309315
4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157412422
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
2-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine
CID 158077406
3-bromo-1H-pyrrolo[2,3-b]pyridine;8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline
CID 159119878
CID 159336461
CID 159336461
1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;7H-cyclopenta[b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160174870
CID 160257504
CID 160257504
5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-N,N-dimethylpyrimidin-2-amine;N-[5-[3-[2-(dimethylamino)pyrimidin-5-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 160286075
5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride
CID 160767760
6-bromo-3-(2-methoxypyrimidin-5-yl)imidazo[1,2-a]pyridine;N-[5-[3-(2-methoxypyrimidin-5-yl)imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 160991030

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline?
The IUPAC name of 8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline (CID 157464685) is 8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline.
What is the SMILES notation for 8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline?
The canonical SMILES for 8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline is CC1(C)OB(c2cn(S(=O)(=O)c3cccc4cccnc34)c3ncccc23)OC1(C)C.CSc1nccc(-c2cn(S(=O)(=O)c3cccc4cccnc34)c3ncccc23)n1.O=S(=O)(c1cccc2cccnc12)n1cc(Br)c2cccnc21.
What is the InChIKey of 8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline?
The InChIKey is BUIIGVHXDLBABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BN3O4S.C21H15N5O2S2.C16H10BrN3O2S/c1-21(2)22(3,4)30-23(29-21)17-14-26(20-16(17)10-7-13-25-20)31(27,28)18-11-5-8-15-9-6-12-24-19(15)18;1-29-21-24-12-9-17(25-21)16-13-26(20-15(16)7-4-11-23-20)30(27,28)18-8-2-5-14-6-3-10-22-19(14)18;17-13-10-20(16-12(13)6-3-9-19-16)23(21,22)14-7-1-4-11-5-2-8-18-15(11)14/h5-14H,1-4H3;2-13H,1H3;1-10H.
What are the key properties of 8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline?
8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline has a molecular weight of 1257.08 g/mol, XLogP of 10.71, 9 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromopyrrolo[2,3-b]pyridin-1-yl)sulfonylquinoline;8-[3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylquinoline is sourced from PubChem (CID 157464685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).