ethyl 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate

C39H49ClFN3O5Si — CID 157346613

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

ethyl 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate (PubChem CID 157346613) has the molecular formula C39H49ClFN3O5Si and a molecular weight of 722.37 g/mol. Its IUPAC name is ethyl 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
• PubChem CID: 157346613
• Molecular Formula: C39H49ClFN3O5Si
• Molecular Weight: 722.37 g/mol
• Exact Mass: 721.31
• IUPAC Name: ethyl 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(C(O)CCO[Si](C)(C)C(C)(C)C)nn(C)c3CC)c(Cl)ccc2c1CCCOc1cccc2cc(F)ccc12
• InChI: InChI=1S/C39H49ClFN3O5Si/c1-9-30-34(37(43-44(30)6)31(45)20-22-49-50(7,8)39(3,4)5)33-29(40)19-18-28-27(36(42-35(28)33)38(46)47-10-2)14-12-21-48-32-15-11-13-24-23-25(41)16-17-26(24)32/h11,13,15-19,23,31,42,45H,9-10,12,14,20-22H2,1-8H3
• InChIKey: BHATXCZIFJZOAT-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 98.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.37
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate (CID 157346613) is ethyl 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate.

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

The canonical SMILES for ethyl 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(C(O)CCO[Si](C)(C)C(C)(C)C)nn(C)c3CC)c(Cl)ccc2c1CCCOc1cccc2cc(F)ccc12.

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

The InChIKey is BHATXCZIFJZOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClFN3O5Si/c1-9-30-34(37(43-44(30)6)31(45)20-22-49-50(7,8)39(3,4)5)33-29(40)19-18-28-27(36(42-35(28)33)38(46)47-10-2)14-12-21-48-32-15-11-13-24-23-25(41)16-17-26(24)32/h11,13,15-19,23,31,42,45H,9-10,12,14,20-22H2,1-8H3.

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

ethyl 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate has a molecular weight of 722.37 g/mol, XLogP of 9.71, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 157346613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).