methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate

C38H49N5O4Si — CID 177354134

About methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate

methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate (PubChem CID 177354134) has the molecular formula C38H49N5O4Si and a molecular weight of 667.93 g/mol. Its IUPAC name is methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate
• PubChem CID: 177354134
• Molecular Formula: C38H49N5O4Si
• Molecular Weight: 667.93 g/mol
• Exact Mass: 667.36
• IUPAC Name: methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate
• SMILES: COCc1nc2cc(-c3ccnc4c3cc([C@H](C)N3CCC(c5ccc(C(=O)OC)cc5)CC3)n4C)ccc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C38H49N5O4Si/c1-26(42-18-15-28(16-19-42)27-8-10-29(11-9-27)38(44)46-4)35-23-32-31(14-17-39-37(32)41(35)2)30-12-13-34-33(22-30)40-36(24-45-3)43(34)25-47-20-21-48(5,6)7/h8-14,17,22-23,26,28H,15-16,18-21,24-25H2,1-7H3/t26-/m0/s1
• InChIKey: UNSQVTGRLNYMSV-SANMLTNESA-N
• XLogP: 7.78
• TPSA: 83.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.93
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate?

The IUPAC name of methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate (CID 177354134) is methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate.

What is the SMILES notation for methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate?

The canonical SMILES for methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate is COCc1nc2cc(-c3ccnc4c3cc([C@H](C)N3CCC(c5ccc(C(=O)OC)cc5)CC3)n4C)ccc2n1COCC[Si](C)(C)C.

What is the InChIKey of methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate?

The InChIKey is UNSQVTGRLNYMSV-SANMLTNESA-N. The full InChI is InChI=1S/C38H49N5O4Si/c1-26(42-18-15-28(16-19-42)27-8-10-29(11-9-27)38(44)46-4)35-23-32-31(14-17-39-37(32)41(35)2)30-12-13-34-33(22-30)40-36(24-45-3)43(34)25-47-20-21-48(5,6)7/h8-14,17,22-23,26,28H,15-16,18-21,24-25H2,1-7H3/t26-/m0/s1.

What are the key properties of methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate?

methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate has a molecular weight of 667.93 g/mol, XLogP of 7.78, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 177354134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).