benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate

C54H67BrN4O5Si — CID 162764169

About benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate

benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 162764169) has the molecular formula C54H67BrN4O5Si and a molecular weight of 960.14 g/mol. Its IUPAC name is benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 162764169
• Molecular Formula: C54H67BrN4O5Si
• Molecular Weight: 960.14 g/mol
• Exact Mass: 958.41
• IUPAC Name: benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1-c1c(CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(Br)ccc2n1CCOC(C)C
• InChI: InChI=1S/C54H67BrN4O5Si/c1-39(2)62-32-31-59-49-26-25-42(55)33-46(49)48(35-54(7,8)38-64-65(53(4,5)6,44-21-15-11-16-22-44)45-23-17-12-18-24-45)51(59)47-34-43(36-56-50(47)40(3)61-9)57-27-29-58(30-28-57)52(60)63-37-41-19-13-10-14-20-41/h10-26,33-34,36,39-40H,27-32,35,37-38H2,1-9H3/t40-/m0/s1
• InChIKey: QJNVRYTYCLNOAO-FAIXQHPJSA-N
• XLogP: 11.20
• TPSA: 78.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.14
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate (CID 162764169) is benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate is CO[C@@H](C)c1ncc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1-c1c(CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(Br)ccc2n1CCOC(C)C.

What is the InChIKey of benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is QJNVRYTYCLNOAO-FAIXQHPJSA-N. The full InChI is InChI=1S/C54H67BrN4O5Si/c1-39(2)62-32-31-59-49-26-25-42(55)33-46(49)48(35-54(7,8)38-64-65(53(4,5)6,44-21-15-11-16-22-44)45-23-17-12-18-24-45)51(59)47-34-43(36-56-50(47)40(3)61-9)57-27-29-58(30-28-57)52(60)63-37-41-19-13-10-14-20-41/h10-26,33-34,36,39-40H,27-32,35,37-38H2,1-9H3/t40-/m0/s1.

What are the key properties of benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?

benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 960.14 g/mol, XLogP of 11.20, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 162764169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).