2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide

C30H30N4O2SSi — CID 165391919

About 2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide

2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (PubChem CID 165391919) has the molecular formula C30H30N4O2SSi and a molecular weight of 538.75 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
• PubChem CID: 165391919
• Molecular Formula: C30H30N4O2SSi
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.19
• IUPAC Name: 2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
• SMILES: C[Si](C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(N)=O)c1-c1cccc2c1sc1ccccc12
• InChI: InChI=1S/C30H30N4O2SSi/c1-38(2,3)16-15-36-18-34-25(19-11-13-32-30-22(19)12-14-33-30)17-24(29(31)35)27(34)23-9-6-8-21-20-7-4-5-10-26(20)37-28(21)23/h4-14,17H,15-16,18H2,1-3H3,(H2,31,35)(H,32,33)
• InChIKey: CITZNZIENHOOMO-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 85.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The IUPAC name of 2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (CID 165391919) is 2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

What is the SMILES notation for 2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The canonical SMILES for 2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is C[Si](C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(N)=O)c1-c1cccc2c1sc1ccccc12.

What is the InChIKey of 2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The InChIKey is CITZNZIENHOOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2SSi/c1-38(2,3)16-15-36-18-34-25(19-11-13-32-30-22(19)12-14-33-30)17-24(29(31)35)27(34)23-9-6-8-21-20-7-4-5-10-26(20)37-28(21)23/h4-14,17H,15-16,18H2,1-3H3,(H2,31,35)(H,32,33).

What are the key properties of 2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide has a molecular weight of 538.75 g/mol, XLogP of 7.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 165391919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).