2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium

C₂₈H₃₇FN₃O₇Si+ — CID 142405257

About 2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium

2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium (PubChem CID 142405257) has the molecular formula C₂₈H₃₇FN₃O₇Si+ and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium.

Molecular Properties

• Compound Name: 2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium
• PubChem CID: 142405257
• Molecular Formula: C₂₈H₃₇FN₃O₇Si+
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.24
• IUPAC Name: 2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium
• SMILES: COC(=O)[C@H](Cc1ccc(Oc2ccnc3c2c(C=O)cn3COCC[SiH2+](C)C)c(F)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H37FN3O7Si/c1-28(2,3)39-27(35)31-21(26(34)36-4)14-18-7-8-22(20(29)13-18)38-23-9-10-30-25-24(23)19(16-33)15-32(25)17-37-11-12-40(5)6/h7-10,13,15-16,21H,11-12,14,17,40H2,1-6H3,(H,31,35)/q+1/t21-/m0/s1
• InChIKey: CUCJIHVPCRDKKH-NRFANRHFSA-N
• XLogP: 4.58
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium?

The IUPAC name of 2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium (CID 142405257) is 2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium.

What is the SMILES notation for 2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium?

The canonical SMILES for 2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium is COC(=O)[C@H](Cc1ccc(Oc2ccnc3c2c(C=O)cn3COCC[SiH2+](C)C)c(F)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium?

The InChIKey is CUCJIHVPCRDKKH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37FN3O7Si/c1-28(2,3)39-27(35)31-21(26(34)36-4)14-18-7-8-22(20(29)13-18)38-23-9-10-30-25-24(23)19(16-33)15-32(25)17-37-11-12-40(5)6/h7-10,13,15-16,21H,11-12,14,17,40H2,1-6H3,(H,31,35)/q+1/t21-/m0/s1.

What are the key properties of 2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium?

2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium has a molecular weight of 574.70 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-fluoro-4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium is sourced from PubChem (CID 142405257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142405257 — identifiers, structure, computed properties (public domain)

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