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

C27H35FN3O7Si+ — CID 142405274

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

2-[[4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-fluorophenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium (PubChem CID 142405274) has the molecular formula C27H35FN3O7Si+ and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[[4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-fluorophenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium.

Molecular Properties

• Compound Name: 2-[[4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-fluorophenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium
• PubChem CID: 142405274
• Molecular Formula: C27H35FN3O7Si+
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.22
• IUPAC Name: 2-[[4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-fluorophenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium
• SMILES: C[SiH2+](C)CCOCn1cc(C=O)c2c(Oc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc3F)ccnc21
• InChI: InChI=1S/C27H35FN3O7Si/c1-27(2,3)38-26(35)30-20(25(33)34)13-17-6-7-21(19(28)12-17)37-22-8-9-29-24-23(22)18(15-32)14-31(24)16-36-10-11-39(4)5/h6-9,12,14-15,20H,10-11,13,16,39H2,1-5H3,(H,30,35)(H,33,34)/q+1/t20-/m0/s1
• InChIKey: ZVLBPXKVVAYGNS-FQEVSTJZSA-N
• XLogP: 4.49
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-fluorophenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium?

The IUPAC name of 2-[[4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-fluorophenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium (CID 142405274) is 2-[[4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-fluorophenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium.

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

The canonical SMILES for 2-[[4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-fluorophenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium is C[SiH2+](C)CCOCn1cc(C=O)c2c(Oc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc3F)ccnc21.

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

The InChIKey is ZVLBPXKVVAYGNS-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35FN3O7Si/c1-27(2,3)38-26(35)30-20(25(33)34)13-17-6-7-21(19(28)12-17)37-22-8-9-29-24-23(22)18(15-32)14-31(24)16-36-10-11-39(4)5/h6-9,12,14-15,20H,10-11,13,16,39H2,1-5H3,(H,30,35)(H,33,34)/q+1/t20-/m0/s1.

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

2-[[4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-fluorophenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium has a molecular weight of 560.68 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-fluorophenoxy]-3-formylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium is sourced from PubChem (CID 142405274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).