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

C51H58BrF3N4O4Si — CID 156679010

IUPACbenzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCO[C@@H](C)c1ncc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1-c1c(CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C51H58BrF3N4O4Si/c1-36(61-7)46-43(30-39(32-56-46)57-25-27-58(28-26-57)48(60)62-33-37-17-11-8-12-18-37)47-44(42-29-38(52)23-24-45(42)59(47)34-51(53,54)55)31-50(5,6)35-63-64(49(2,3)4,40-19-13-9-14-20-40)41-21-15-10-16-22-41/h8-24,29-30,32,36H,25-28,31,33-35H2,1-7H3/t36-/m0/s1
InChIKeyITXKRDZEOHTOGJ-BHVANESWSA-N
MW956.03 g/mol
LogP11.34
Rot. Bonds14

About benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 156679010) has the molecular formula C51H58BrF3N4O4Si and a molecular weight of 956.03 g/mol. Its IUPAC name is benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID156679010
Molecular FormulaC51H58BrF3N4O4Si
Molecular Weight956.03 g/mol
Exact Mass954.34
IUPAC Namebenzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCO[C@@H](C)c1ncc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1-c1c(CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C51H58BrF3N4O4Si/c1-36(61-7)46-43(30-39(32-56-46)57-25-27-58(28-26-57)48(60)62-33-37-17-11-8-12-18-37)47-44(42-29-38(52)23-24-45(42)59(47)34-51(53,54)55)31-50(5,6)35-63-64(49(2,3)4,40-19-13-9-14-20-40)41-21-15-10-16-22-41/h8-24,29-30,32,36H,25-28,31,33-35H2,1-7H3/t36-/m0/s1
InChIKeyITXKRDZEOHTOGJ-BHVANESWSA-N
XLogP11.34
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.03
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate (CID 156679010) is benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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)ccc2n1CC(F)(F)F.
What is the InChIKey of benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ITXKRDZEOHTOGJ-BHVANESWSA-N. The full InChI is InChI=1S/C51H58BrF3N4O4Si/c1-36(61-7)46-43(30-39(32-56-46)57-25-27-58(28-26-57)48(60)62-33-37-17-11-8-12-18-37)47-44(42-29-38(52)23-24-45(42)59(47)34-51(53,54)55)31-50(5,6)35-63-64(49(2,3)4,40-19-13-9-14-20-40)41-21-15-10-16-22-41/h8-24,29-30,32,36H,25-28,31,33-35H2,1-7H3/t36-/m0/s1.
What are the key properties of benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 956.03 g/mol, XLogP of 11.34, 14 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 156679010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).