ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane

C26H40FN3O4Si — CID 159371340

About ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane (PubChem CID 159371340) has the molecular formula C26H40FN3O4Si and a molecular weight of 505.71 g/mol. Its IUPAC name is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane.

Molecular Properties

• Compound Name: ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane
• PubChem CID: 159371340
• Molecular Formula: C26H40FN3O4Si
• Molecular Weight: 505.71 g/mol
• Exact Mass: 505.28
• IUPAC Name: ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane
• SMILES: C.CCOC(=O)c1[nH]c2c(-c3c(CO)n[nH]c3C)c(F)ccc2c1CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H36FN3O4Si.CH4/c1-8-32-24(31)23-16(10-9-13-33-34(6,7)25(3,4)5)17-11-12-18(26)21(22(17)27-23)20-15(2)28-29-19(20)14-30;/h11-12,27,30H,8-10,13-14H2,1-7H3,(H,28,29);1H4
• InChIKey: LJTZLOQVCLXFIS-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 100.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', '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 ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane?

The IUPAC name of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane (CID 159371340) is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane.

What is the SMILES notation for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane?

The canonical SMILES for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane is C.CCOC(=O)c1[nH]c2c(-c3c(CO)n[nH]c3C)c(F)ccc2c1CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane?

The InChIKey is LJTZLOQVCLXFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O4Si.CH4/c1-8-32-24(31)23-16(10-9-13-33-34(6,7)25(3,4)5)17-11-12-18(26)21(22(17)27-23)20-15(2)28-29-19(20)14-30;/h11-12,27,30H,8-10,13-14H2,1-7H3,(H,28,29);1H4.

What are the key properties of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane?

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane has a molecular weight of 505.71 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane is sourced from PubChem (CID 159371340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).