5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride

C57H53ClN8OS2Si — CID 159999789

About 5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride

5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride (PubChem CID 159999789) has the molecular formula C57H53ClN8OS2Si and a molecular weight of 993.78 g/mol. Its IUPAC name is 5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride.

Molecular Properties

• Compound Name: 5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride
• PubChem CID: 159999789
• Molecular Formula: C57H53ClN8OS2Si
• Molecular Weight: 993.78 g/mol
• Exact Mass: 992.32
• IUPAC Name: 5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride
• SMILES: C[Si](C)(C)CCOCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21.Cl.c1ccc(Sc2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1
• InChI: InChI=1S/C41H40N4OSSi.C16H12N4S.ClH/c1-48(2,3)25-24-46-31-44-30-39(38-26-37(28-42-40(38)44)47-36-22-14-7-15-23-36)32-27-43-45(29-32)41(33-16-8-4-9-17-33,34-18-10-5-11-19-34)35-20-12-6-13-21-35;1-2-4-12(5-3-1)21-13-6-14-15(11-7-19-20-8-11)10-18-16(14)17-9-13;/h4-23,26-30H,24-25,31H2,1-3H3;1-10H,(H,17,18)(H,19,20);1H
• InChIKey: SIEJBGQAXPASET-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 102.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.78
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride?

The IUPAC name of 5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride (CID 159999789) is 5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride.

What is the SMILES notation for 5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride?

The canonical SMILES for 5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride is C[Si](C)(C)CCOCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21.Cl.c1ccc(Sc2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1.

What is the InChIKey of 5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride?

The InChIKey is SIEJBGQAXPASET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4OSSi.C16H12N4S.ClH/c1-48(2,3)25-24-46-31-44-30-39(38-26-37(28-42-40(38)44)47-36-22-14-7-15-23-36)32-27-43-45(29-32)41(33-16-8-4-9-17-33,34-18-10-5-11-19-34)35-20-12-6-13-21-35;1-2-4-12(5-3-1)21-13-6-14-15(11-7-19-20-8-11)10-18-16(14)17-9-13;/h4-23,26-30H,24-25,31H2,1-3H3;1-10H,(H,17,18)(H,19,20);1H.

What are the key properties of 5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride?

5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride has a molecular weight of 993.78 g/mol, XLogP of 14.73, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride is sourced from PubChem (CID 159999789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).