methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C29H40FN3O6Si — CID 140891619

About methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 140891619) has the molecular formula C29H40FN3O6Si and a molecular weight of 573.74 g/mol. Its IUPAC name is methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 140891619
• Molecular Formula: C29H40FN3O6Si
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.27
• IUPAC Name: methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(Oc2ccnc3c2cc(C)n3COCC[Si](C)(C)C)c(F)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H40FN3O6Si/c1-19-15-21-24(11-12-31-26(21)33(19)18-37-13-14-40(6,7)8)38-25-10-9-20(16-22(25)30)17-23(27(34)36-5)32-28(35)39-29(2,3)4/h9-12,15-16,23H,13-14,17-18H2,1-8H3,(H,32,35)/t23-/m0/s1
• InChIKey: KQAURXIOMAVEIS-QHCPKHFHSA-N
• XLogP: 6.20
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 140891619) is methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(Oc2ccnc3c2cc(C)n3COCC[Si](C)(C)C)c(F)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is KQAURXIOMAVEIS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H40FN3O6Si/c1-19-15-21-24(11-12-31-26(21)33(19)18-37-13-14-40(6,7)8)38-25-10-9-20(16-22(25)30)17-23(27(34)36-5)32-28(35)39-29(2,3)4/h9-12,15-16,23H,13-14,17-18H2,1-8H3,(H,32,35)/t23-/m0/s1.

What are the key properties of methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 573.74 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[3-fluoro-4-[2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 140891619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).