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

C27H40FN3O4Si — CID 142591540

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

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-6-fluoro-1H-indole-2-carboxylate (PubChem CID 142591540) has the molecular formula C27H40FN3O4Si and a molecular weight of 517.72 g/mol. Its IUPAC name is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-6-fluoro-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-6-fluoro-1H-indole-2-carboxylate
• PubChem CID: 142591540
• Molecular Formula: C27H40FN3O4Si
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.28
• IUPAC Name: ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-6-fluoro-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(CO)nn(C)c3CC)c(F)ccc2c1CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H40FN3O4Si/c1-9-21-23(20(16-32)30-31(21)6)22-19(28)14-13-18-17(25(29-24(18)22)26(33)34-10-2)12-11-15-35-36(7,8)27(3,4)5/h13-14,29,32H,9-12,15-16H2,1-8H3
• InChIKey: NMKGDKIXVBQDJU-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 89.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-6-fluoro-1H-indole-2-carboxylate?

The IUPAC name of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-6-fluoro-1H-indole-2-carboxylate (CID 142591540) is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-6-fluoro-1H-indole-2-carboxylate.

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

The canonical SMILES for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-6-fluoro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(CO)nn(C)c3CC)c(F)ccc2c1CCCO[Si](C)(C)C(C)(C)C.

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

The InChIKey is NMKGDKIXVBQDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN3O4Si/c1-9-21-23(20(16-32)30-31(21)6)22-19(28)14-13-18-17(25(29-24(18)22)26(33)34-10-2)12-11-15-35-36(7,8)27(3,4)5/h13-14,29,32H,9-12,15-16H2,1-8H3.

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

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-6-fluoro-1H-indole-2-carboxylate has a molecular weight of 517.72 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-6-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 142591540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).