N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate

C144H119N13O16S5Si — CID 162252440

About N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate

N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate (PubChem CID 162252440) has the molecular formula C144H119N13O16S5Si and a molecular weight of 2476.03 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate
• PubChem CID: 162252440
• Molecular Formula: C144H119N13O16S5Si
• Molecular Weight: 2476.03 g/mol
• Exact Mass: 2473.73
• IUPAC Name: N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate
• SMILES: CN(C)c1ccc(-c2cnc3c(c2)c(C#CCOc2ccccc2)cn3OOSc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(C#C[Si](C)(C)C)cn3OOSc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(C#Cc2ccccc2)cn3OOSc2ccccc2)cc1.COC(=O)C#Cc1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12.COc1ccc(COCC#Cc2cn(OOSc3ccccc3)c3ncc(-c4ccccc4)cc23)cc1
• InChI: InChI=1S/C30H25N3O3S.C30H24N2O4S.C29H23N3O2S.C29H20N2O5S.C26H27N3O2SSi/c1-32(2)26-17-15-23(16-18-26)25-20-29-24(10-9-19-34-27-11-5-3-6-12-27)22-33(30(29)31-21-25)35-36-37-28-13-7-4-8-14-28;1-33-27-16-14-23(15-17-27)22-34-18-8-11-25-21-32(35-36-37-28-12-6-3-7-13-28)30-29(25)19-26(20-31-30)24-9-4-2-5-10-24;1-31(2)26-17-15-23(16-18-26)25-19-28-24(14-13-22-9-5-3-6-10-22)21-32(29(28)30-20-25)33-34-35-27-11-7-4-8-12-27;1-33-28(32)17-16-21-20-31(35-36-37-24-12-6-3-7-13-24)29-26(21)18-22(19-30-29)25-14-8-9-15-27(25)34-23-10-4-2-5-11-23;1-28(2)23-13-11-20(12-14-23)22-17-25-21(15-16-33(3,4)5)19-29(26(25)27-18-22)30-31-32-24-9-7-6-8-10-24/h3-8,11-18,20-22H,19H2,1-2H3;2-7,9-10,12-17,19-21H,18,22H2,1H3;3-12,15-21H,1-2H3;2-15,18-20H,1H3;6-14,17-19H,1-5H3
• InChIKey: ZYDVQBYQWDFVJB-UHFFFAOYSA-N
• XLogP: 31.00
• TPSA: 254.34 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2476.03
LogP ≤ 5	31.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate?

The IUPAC name of N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate (CID 162252440) is N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate.

What is the SMILES notation for N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate?

The canonical SMILES for N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate is CN(C)c1ccc(-c2cnc3c(c2)c(C#CCOc2ccccc2)cn3OOSc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(C#C[Si](C)(C)C)cn3OOSc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(C#Cc2ccccc2)cn3OOSc2ccccc2)cc1.COC(=O)C#Cc1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12.COc1ccc(COCC#Cc2cn(OOSc3ccccc3)c3ncc(-c4ccccc4)cc23)cc1.

What is the InChIKey of N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate?

The InChIKey is ZYDVQBYQWDFVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S.C30H24N2O4S.C29H23N3O2S.C29H20N2O5S.C26H27N3O2SSi/c1-32(2)26-17-15-23(16-18-26)25-20-29-24(10-9-19-34-27-11-5-3-6-12-27)22-33(30(29)31-21-25)35-36-37-28-13-7-4-8-14-28;1-33-27-16-14-23(15-17-27)22-34-18-8-11-25-21-32(35-36-37-28-12-6-3-7-13-28)30-29(25)19-26(20-31-30)24-9-4-2-5-10-24;1-31(2)26-17-15-23(16-18-26)25-19-28-24(14-13-22-9-5-3-6-10-22)21-32(29(28)30-20-25)33-34-35-27-11-7-4-8-12-27;1-33-28(32)17-16-21-20-31(35-36-37-24-12-6-3-7-13-24)29-26(21)18-22(19-30-29)25-14-8-9-15-27(25)34-23-10-4-2-5-11-23;1-28(2)23-13-11-20(12-14-23)22-17-25-21(15-16-33(3,4)5)19-29(26(25)27-18-22)30-31-32-24-9-7-6-8-10-24/h3-8,11-18,20-22H,19H2,1-2H3;2-7,9-10,12-17,19-21H,18,22H2,1H3;3-12,15-21H,1-2H3;2-15,18-20H,1H3;6-14,17-19H,1-5H3.

What are the key properties of N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate?

N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate has a molecular weight of 2476.03 g/mol, XLogP of 31.00, 36 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[3-(3-phenoxyprop-1-ynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(2-phenylethynyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[1-phenylsulfanylperoxy-3-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;methyl 3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]prop-2-ynoate is sourced from PubChem (CID 162252440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).