5-phenylsulfanyl-3-(2H-pyrrol-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

C58H54ClN7OS2Si — CID 158732478

About 5-phenylsulfanyl-3-(2H-pyrrol-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-(2H-pyrrol-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 158732478) has the molecular formula C58H54ClN7OS2Si and a molecular weight of 992.79 g/mol. Its IUPAC name is 5-phenylsulfanyl-3-(2H-pyrrol-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-(2H-pyrrol-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: 158732478
• Molecular Formula: C58H54ClN7OS2Si
• Molecular Weight: 992.79 g/mol
• Exact Mass: 991.33
• IUPAC Name: 5-phenylsulfanyl-3-(2H-pyrrol-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: C1=NCC=C1c1c[nH]c2ncc(Sc3ccccc3)cc12.C[Si](C)(C)CCOCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21.Cl
• InChI: InChI=1S/C41H40N4OSSi.C17H13N3S.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;1-2-4-13(5-3-1)21-14-8-15-16(12-6-7-18-9-12)11-20-17(15)19-10-14;/h4-23,26-30H,24-25,31H2,1-3H3;1-6,8-11H,7H2,(H,19,20);1H
• InChIKey: CQEOZSXVTMOYCY-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 85.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.79
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	1
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-(2H-pyrrol-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-(2H-pyrrol-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 158732478) is 5-phenylsulfanyl-3-(2H-pyrrol-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-(2H-pyrrol-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-(2H-pyrrol-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 C1=NCC=C1c1c[nH]c2ncc(Sc3ccccc3)cc12.C[Si](C)(C)CCOCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21.Cl.

What is the InChIKey of 5-phenylsulfanyl-3-(2H-pyrrol-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 CQEOZSXVTMOYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4OSSi.C17H13N3S.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;1-2-4-13(5-3-1)21-14-8-15-16(12-6-7-18-9-12)11-20-17(15)19-10-14;/h4-23,26-30H,24-25,31H2,1-3H3;1-6,8-11H,7H2,(H,19,20);1H.

What are the key properties of 5-phenylsulfanyl-3-(2H-pyrrol-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-(2H-pyrrol-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 992.79 g/mol, XLogP of 14.81, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenylsulfanyl-3-(2H-pyrrol-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 158732478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).