4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid

C42H50BrFN4O4Si — CID 174202952

About 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid

4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 174202952) has the molecular formula C42H50BrFN4O4Si and a molecular weight of 801.87 g/mol. Its IUPAC name is 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid
• PubChem CID: 174202952
• Molecular Formula: C42H50BrFN4O4Si
• Molecular Weight: 801.87 g/mol
• Exact Mass: 800.28
• IUPAC Name: 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid
• SMILES: COC(C)c1ncc(N2CCN(C(=O)O)CC2)cc1-c1[nH]c2cc(F)c(Br)cc2c1CC(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C42H50BrFN4O4Si/c1-28(51-7)38-33(22-29(26-45-38)47-18-20-48(21-19-47)40(49)50)39-34(32-23-35(43)36(44)24-37(32)46-39)25-42(5,6)27-52-53(41(2,3)4,30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-17,22-24,26,28,46H,18-21,25,27H2,1-7H3,(H,49,50)
• InChIKey: PGLVMVHVHALVBN-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 90.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.87
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid (CID 174202952) is 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid is COC(C)c1ncc(N2CCN(C(=O)O)CC2)cc1-c1[nH]c2cc(F)c(Br)cc2c1CC(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid?

The InChIKey is PGLVMVHVHALVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50BrFN4O4Si/c1-28(51-7)38-33(22-29(26-45-38)47-18-20-48(21-19-47)40(49)50)39-34(32-23-35(43)36(44)24-37(32)46-39)25-42(5,6)27-52-53(41(2,3)4,30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-17,22-24,26,28,46H,18-21,25,27H2,1-7H3,(H,49,50).

What are the key properties of 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid?

4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 801.87 g/mol, XLogP of 8.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1H-indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174202952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).