5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline

C130H117BrN16O9S4Si — CID 159098379

IUPAC5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESBrc1cnc2c(c1)c(C#Cc1ccccc1)cn2SOOc1ccccc1.C#Cc1cn([Si](C)(C)C(C)(C)C)c2ncc(-c3ccc(N(C)C)cc3)cc12.CN(C)c1ccc(-c2cnc3c(c2)c(C#CC(O)C2CCCC2)cn3OOSc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(C#Cc2ccc(N)cc2)cn3OOSc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(C#Cc2ccccn2)cn3OOSc2ccccc2)cc1
InChIInChI=1S/C29H24N4O2S.C29H29N3O3S.C28H22N4O2S.C23H29N3Si.C21H13BrN2O2S/c1-32(2)26-16-12-22(13-17-26)24-18-28-23(11-8-21-9-14-25(30)15-10-21)20-33(29(28)31-19-24)34-35-36-27-6-4-3-5-7-27;1-31(2)25-15-12-21(13-16-25)24-18-27-23(14-17-28(33)22-8-6-7-9-22)20-32(29(27)30-19-24)34-35-36-26-10-4-3-5-11-26;1-31(2)25-15-12-21(13-16-25)23-18-27-22(11-14-24-8-6-7-17-29-24)20-32(28(27)30-19-23)33-34-35-26-9-4-3-5-10-26;1-9-17-16-26(27(7,8)23(2,3)4)22-21(17)14-19(15-24-22)18-10-12-20(13-11-18)25(5)6;22-18-13-20-17(12-11-16-7-3-1-4-8-16)15-24(21(20)23-14-18)27-26-25-19-9-5-2-6-10-19/h3-7,9-10,12-20H,30H2,1-2H3;3-5,10-13,15-16,18-20,22,28,33H,6-9H2,1-2H3;3-10,12-13,15-20H,1-2H3;1,10-16H,2-8H3;1-10,13-15H
InChIKeyKCYODAUWNVWFRM-UHFFFAOYSA-N
MW2283.73 g/mol
LogP28.41
Rot. Bonds26

About 5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline

5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 159098379) has the molecular formula C130H117BrN16O9S4Si and a molecular weight of 2283.73 g/mol. Its IUPAC name is 5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline
PubChem CID159098379
Molecular FormulaC130H117BrN16O9S4Si
Molecular Weight2283.73 g/mol
Exact Mass2280.70
IUPAC Name5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESBrc1cnc2c(c1)c(C#Cc1ccccc1)cn2SOOc1ccccc1.C#Cc1cn([Si](C)(C)C(C)(C)C)c2ncc(-c3ccc(N(C)C)cc3)cc12.CN(C)c1ccc(-c2cnc3c(c2)c(C#CC(O)C2CCCC2)cn3OOSc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(C#Cc2ccc(N)cc2)cn3OOSc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(C#Cc2ccccn2)cn3OOSc2ccccc2)cc1
InChIInChI=1S/C29H24N4O2S.C29H29N3O3S.C28H22N4O2S.C23H29N3Si.C21H13BrN2O2S/c1-32(2)26-16-12-22(13-17-26)24-18-28-23(11-8-21-9-14-25(30)15-10-21)20-33(29(28)31-19-24)34-35-36-27-6-4-3-5-7-27;1-31(2)25-15-12-21(13-16-25)24-18-27-23(14-17-28(33)22-8-6-7-9-22)20-32(29(27)30-19-24)34-35-36-26-10-4-3-5-11-26;1-31(2)25-15-12-21(13-16-25)23-18-27-22(11-14-24-8-6-7-17-29-24)20-32(28(27)30-19-23)33-34-35-26-9-4-3-5-10-26;1-9-17-16-26(27(7,8)23(2,3)4)22-21(17)14-19(15-24-22)18-10-12-20(13-11-18)25(5)6;22-18-13-20-17(12-11-16-7-3-1-4-8-16)15-24(21(20)23-14-18)27-26-25-19-9-5-2-6-10-19/h3-7,9-10,12-20H,30H2,1-2H3;3-5,10-13,15-16,18-20,22,28,33H,6-9H2,1-2H3;3-10,12-13,15-20H,1-2H3;1,10-16H,2-8H3;1-10,13-15H
InChIKeyKCYODAUWNVWFRM-UHFFFAOYSA-N
XLogP28.41
TPSA235.04 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002283.73
LogP ≤ 528.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline?
The IUPAC name of 5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline (CID 159098379) is 5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline.
What is the SMILES notation for 5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline?
The canonical SMILES for 5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline is Brc1cnc2c(c1)c(C#Cc1ccccc1)cn2SOOc1ccccc1.C#Cc1cn([Si](C)(C)C(C)(C)C)c2ncc(-c3ccc(N(C)C)cc3)cc12.CN(C)c1ccc(-c2cnc3c(c2)c(C#CC(O)C2CCCC2)cn3OOSc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(C#Cc2ccc(N)cc2)cn3OOSc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(C#Cc2ccccn2)cn3OOSc2ccccc2)cc1.
What is the InChIKey of 5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline?
The InChIKey is KCYODAUWNVWFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2S.C29H29N3O3S.C28H22N4O2S.C23H29N3Si.C21H13BrN2O2S/c1-32(2)26-16-12-22(13-17-26)24-18-28-23(11-8-21-9-14-25(30)15-10-21)20-33(29(28)31-19-24)34-35-36-27-6-4-3-5-7-27;1-31(2)25-15-12-21(13-16-25)24-18-27-23(14-17-28(33)22-8-6-7-9-22)20-32(29(27)30-19-24)34-35-36-26-10-4-3-5-11-26;1-31(2)25-15-12-21(13-16-25)23-18-27-22(11-14-24-8-6-7-17-29-24)20-32(28(27)30-19-23)33-34-35-26-9-4-3-5-10-26;1-9-17-16-26(27(7,8)23(2,3)4)22-21(17)14-19(15-24-22)18-10-12-20(13-11-18)25(5)6;22-18-13-20-17(12-11-16-7-3-1-4-8-16)15-24(21(20)23-14-18)27-26-25-19-9-5-2-6-10-19/h3-7,9-10,12-20H,30H2,1-2H3;3-5,10-13,15-16,18-20,22,28,33H,6-9H2,1-2H3;3-10,12-13,15-20H,1-2H3;1,10-16H,2-8H3;1-10,13-15H.
What are the key properties of 5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline?
5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline has a molecular weight of 2283.73 g/mol, XLogP of 28.41, 26 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-phenylethynyl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine;4-[1-[tert-butyl(dimethyl)silyl]-3-ethynylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;4-[2-[5-[4-(dimethylamino)phenyl]-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]ethynyl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-pyridin-2-ylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 159098379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).