2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone

C34H39F4N5O5Si — CID 142439871

About 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone

2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 142439871) has the molecular formula C34H39F4N5O5Si and a molecular weight of 701.79 g/mol. Its IUPAC name is 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 142439871
• Molecular Formula: C34H39F4N5O5Si
• Molecular Weight: 701.79 g/mol
• Exact Mass: 701.27
• IUPAC Name: 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
• SMILES: COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(F)cc2OCCO[Si](C)(C)C(C)(C)C)cc(-n2cncn2)c1
• InChI: InChI=1S/C34H39F4N5O5Si/c1-33(2,3)49(5,6)47-14-13-46-30-15-23(35)8-10-28(30)31(41-24-16-25(18-27(17-24)45-4)43-21-39-20-40-43)32(44)42-12-11-22-7-9-26(19-29(22)42)48-34(36,37)38/h7-10,15-21,31,41H,11-14H2,1-6H3
• InChIKey: NZKLTBCDUCPBHB-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 99.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.79
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
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 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone (CID 142439871) is 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone is COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(F)cc2OCCO[Si](C)(C)C(C)(C)C)cc(-n2cncn2)c1.

What is the InChIKey of 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is NZKLTBCDUCPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F4N5O5Si/c1-33(2,3)49(5,6)47-14-13-46-30-15-23(35)8-10-28(30)31(41-24-16-25(18-27(17-24)45-4)43-21-39-20-40-43)32(44)42-12-11-22-7-9-26(19-29(22)42)48-34(36,37)38/h7-10,15-21,31,41H,11-14H2,1-6H3.

What are the key properties of 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 701.79 g/mol, XLogP of 7.46, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 142439871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).