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

C51H57BrF4N4O4Si — CID 176850829

IUPACbenzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-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)c(F)cc2n1CC(F)(F)F
InChIInChI=1S/C51H57BrF4N4O4Si/c1-35(62-7)46-41(27-37(31-57-46)58-23-25-59(26-24-58)48(61)63-32-36-17-11-8-12-18-36)47-42(40-28-43(52)44(53)29-45(40)60(47)33-51(54,55)56)30-50(5,6)34-64-65(49(2,3)4,38-19-13-9-14-20-38)39-21-15-10-16-22-39/h8-22,27-29,31,35H,23-26,30,32-34H2,1-7H3/t35-/m0/s1
InChIKeyOZINKYMIGZIGMZ-DHUJRADRSA-N
MW974.02 g/mol
LogP11.48
Rot. Bonds14

About benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-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]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 176850829) has the molecular formula C51H57BrF4N4O4Si and a molecular weight of 974.02 g/mol. Its IUPAC name is benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-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]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID176850829
Molecular FormulaC51H57BrF4N4O4Si
Molecular Weight974.02 g/mol
Exact Mass972.33
IUPAC Namebenzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-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)c(F)cc2n1CC(F)(F)F
InChIInChI=1S/C51H57BrF4N4O4Si/c1-35(62-7)46-41(27-37(31-57-46)58-23-25-59(26-24-58)48(61)63-32-36-17-11-8-12-18-36)47-42(40-28-43(52)44(53)29-45(40)60(47)33-51(54,55)56)30-50(5,6)34-64-65(49(2,3)4,38-19-13-9-14-20-38)39-21-15-10-16-22-39/h8-22,27-29,31,35H,23-26,30,32-34H2,1-7H3/t35-/m0/s1
InChIKeyOZINKYMIGZIGMZ-DHUJRADRSA-N
XLogP11.48
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.02
LogP ≤ 511.48
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]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
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
3-[(2S)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2-(phenylmethoxycarbonylamino)morpholin-2-yl]propanoic acid
CID 175291878
tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 170238288
methyl 3-[(3S)-1-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]piperidin-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 156679011
(2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 166116409
(2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid
CID 169323922
benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 176875053
[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane
CID 178037188
[3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane
CID 178086916
[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate
CID 176677300
(3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
CID 167212963

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-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]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate (CID 176850829) is benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-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]-6-fluoro-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]-6-fluoro-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)c(F)cc2n1CC(F)(F)F.
What is the InChIKey of benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is OZINKYMIGZIGMZ-DHUJRADRSA-N. The full InChI is InChI=1S/C51H57BrF4N4O4Si/c1-35(62-7)46-41(27-37(31-57-46)58-23-25-59(26-24-58)48(61)63-32-36-17-11-8-12-18-36)47-42(40-28-43(52)44(53)29-45(40)60(47)33-51(54,55)56)30-50(5,6)34-64-65(49(2,3)4,38-19-13-9-14-20-38)39-21-15-10-16-22-39/h8-22,27-29,31,35H,23-26,30,32-34H2,1-7H3/t35-/m0/s1.
What are the key properties of benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-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]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 974.02 g/mol, XLogP of 11.48, 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]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 176850829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).