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

C44H30Br2N10O5S2 — CID 159119878

IUPAC3-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
SMILESBrc1c[nH]c2ncccc12.COc1ncc(-c2cn(S(=O)(=O)c3cccc4cccnc34)c3ncccc23)cn1.O=S(=O)(c1cccc2cccnc12)n1cc(Br)c2cccnc21
InChIInChI=1S/C21H15N5O3S.C16H10BrN3O2S.C7H5BrN2/c1-29-21-24-11-15(12-25-21)17-13-26(20-16(17)7-4-10-23-20)30(27,28)18-8-2-5-14-6-3-9-22-19(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;8-6-4-10-7-5(6)2-1-3-9-7/h2-13H,1H3;1-10H;1-4H,(H,9,10)
InChIKeyKFOCPPYZSPNKKZ-UHFFFAOYSA-N
MW1002.73 g/mol
LogP9.20
Rot. Bonds6

About 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

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 (PubChem CID 159119878) has the molecular formula C44H30Br2N10O5S2 and a molecular weight of 1002.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159119878
Molecular FormulaC44H30Br2N10O5S2
Molecular Weight1002.73 g/mol
Exact Mass1000.02
IUPAC Name3-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
SMILESBrc1c[nH]c2ncccc12.COc1ncc(-c2cn(S(=O)(=O)c3cccc4cccnc34)c3ncccc23)cn1.O=S(=O)(c1cccc2cccnc12)n1cc(Br)c2cccnc21
InChIInChI=1S/C21H15N5O3S.C16H10BrN3O2S.C7H5BrN2/c1-29-21-24-11-15(12-25-21)17-13-26(20-16(17)7-4-10-23-20)30(27,28)18-8-2-5-14-6-3-9-22-19(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;8-6-4-10-7-5(6)2-1-3-9-7/h2-13H,1H3;1-10H;1-4H,(H,9,10)
InChIKeyKFOCPPYZSPNKKZ-UHFFFAOYSA-N
XLogP9.20
TPSA193.39 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.73
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 157089661
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
11-Bromo-8-(4-methylphenyl)sulfonyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;ethane
CID 157538282
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
5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 159059343
5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane
CID 159392957
4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 159492010
4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;7-methyl-4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;7-methyl-4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 160131478
N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine
CID 161017756
4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 161080687
4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 161403944
4-bromo-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;7-methyl-4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 161664141

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1c[nH]c2ncccc12.COc1ncc(-c2cn(S(=O)(=O)c3cccc4cccnc34)c3ncccc23)cn1.O=S(=O)(c1cccc2cccnc12)n1cc(Br)c2cccnc21.
What is the InChIKey of 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?
The InChIKey is KFOCPPYZSPNKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S.C16H10BrN3O2S.C7H5BrN2/c1-29-21-24-11-15(12-25-21)17-13-26(20-16(17)7-4-10-23-20)30(27,28)18-8-2-5-14-6-3-9-22-19(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;8-6-4-10-7-5(6)2-1-3-9-7/h2-13H,1H3;1-10H;1-4H,(H,9,10).
What are the key properties of 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?
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 has a molecular weight of 1002.73 g/mol, XLogP of 9.20, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159119878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).