tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

C32H44BrClFN3O4Si — CID 68842048

About tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 68842048) has the molecular formula C32H44BrClFN3O4Si and a molecular weight of 697.16 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
• PubChem CID: 68842048
• Molecular Formula: C32H44BrClFN3O4Si
• Molecular Weight: 697.16 g/mol
• Exact Mass: 695.20
• IUPAC Name: tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(COCCc2cc(Cl)cc3c(Br)n(COCC[Si](C)(C)C)nc23)(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C32H44BrClFN3O4Si/c1-31(2,3)42-30(39)37-14-12-32(13-15-37,24-7-9-26(35)10-8-24)21-40-16-11-23-19-25(34)20-27-28(23)36-38(29(27)33)22-41-17-18-43(4,5)6/h7-10,19-20H,11-18,21-22H2,1-6H3
• InChIKey: RGKITKCHODCPEF-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.16
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 68842048) is tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCCc2cc(Cl)cc3c(Br)n(COCC[Si](C)(C)C)nc23)(c2ccc(F)cc2)CC1.

What is the InChIKey of tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?

The InChIKey is RGKITKCHODCPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44BrClFN3O4Si/c1-31(2,3)42-30(39)37-14-12-32(13-15-37,24-7-9-26(35)10-8-24)21-40-16-11-23-19-25(34)20-27-28(23)36-38(29(27)33)22-41-17-18-43(4,5)6/h7-10,19-20H,11-18,21-22H2,1-6H3.

What are the key properties of tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?

tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 697.16 g/mol, XLogP of 8.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 68842048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).