4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine

C117H93Cl2FN12O9S3Si — CID 159820755

About 4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine

4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine (PubChem CID 159820755) has the molecular formula C117H93Cl2FN12O9S3Si and a molecular weight of 2025.30 g/mol. Its IUPAC name is 4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine
• PubChem CID: 159820755
• Molecular Formula: C117H93Cl2FN12O9S3Si
• Molecular Weight: 2025.30 g/mol
• Exact Mass: 2022.55
• IUPAC Name: 4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine
• SMILES: CN(C)c1ccc(-c2cnc3c(c2)c(-c2cccc(F)c2)cn3[Si](C)(C)C(C)(C)C)cc1.Clc1cc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)ccn1.Clc1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cn1.c1ccc(Oc2ccccc2-c2cnc3c(c2)c(-c2ccccn2)cn3OOSc2ccccc2)cc1
• InChI: InChI=1S/2C30H20ClN3O3S.C30H21N3O3S.C27H32FN3Si/c31-29-18-21(15-16-32-29)27-20-34(36-37-38-24-11-5-2-6-12-24)30-26(27)17-22(19-33-30)25-13-7-8-14-28(25)35-23-9-3-1-4-10-23;31-29-16-15-21(18-32-29)27-20-34(36-37-38-24-11-5-2-6-12-24)30-26(27)17-22(19-33-30)25-13-7-8-14-28(25)35-23-9-3-1-4-10-23;1-3-11-23(12-4-1)34-29-17-8-7-15-25(29)22-19-26-27(28-16-9-10-18-31-28)21-33(30(26)32-20-22)35-36-37-24-13-5-2-6-14-24;1-27(2,3)32(6,7)31-18-25(20-9-8-10-22(28)15-20)24-16-21(17-29-26(24)31)19-11-13-23(14-12-19)30(4)5/h2*1-20H;1-21H;8-18H,1-7H3
• InChIKey: NMEVEARDHXPLBY-UHFFFAOYSA-N
• XLogP: 31.61
• TPSA: 196.26 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2025.30
LogP ≤ 5	31.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine?

The IUPAC name of 4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine (CID 159820755) is 4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine.

What is the SMILES notation for 4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine?

The canonical SMILES for 4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine is CN(C)c1ccc(-c2cnc3c(c2)c(-c2cccc(F)c2)cn3[Si](C)(C)C(C)(C)C)cc1.Clc1cc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)ccn1.Clc1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cn1.c1ccc(Oc2ccccc2-c2cnc3c(c2)c(-c2ccccn2)cn3OOSc2ccccc2)cc1.

What is the InChIKey of 4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine?

The InChIKey is NMEVEARDHXPLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H20ClN3O3S.C30H21N3O3S.C27H32FN3Si/c31-29-18-21(15-16-32-29)27-20-34(36-37-38-24-11-5-2-6-12-24)30-26(27)17-22(19-33-30)25-13-7-8-14-28(25)35-23-9-3-1-4-10-23;31-29-16-15-21(18-32-29)27-20-34(36-37-38-24-11-5-2-6-12-24)30-26(27)17-22(19-33-30)25-13-7-8-14-28(25)35-23-9-3-1-4-10-23;1-3-11-23(12-4-1)34-29-17-8-7-15-25(29)22-19-26-27(28-16-9-10-18-31-28)21-33(30(26)32-20-22)35-36-37-24-13-5-2-6-14-24;1-27(2,3)32(6,7)31-18-25(20-9-8-10-22(28)15-20)24-16-21(17-29-26(24)31)19-11-13-23(14-12-19)30(4)5/h2*1-20H;1-21H;8-18H,1-7H3.

What are the key properties of 4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine?

4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine has a molecular weight of 2025.30 g/mol, XLogP of 31.61, 28 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[tert-butyl(dimethyl)silyl]-3-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(6-chloro-3-pyridinyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-2-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159820755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).