2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C50H74BBr3N4O11Si2 — CID 159814077

IUPAC2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCB(O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(Br)c2c(C)cn(COCC[Si](C)(C)C)c12.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1cn(COCC[Si](C)(C)C)c2c(C(=O)CBr)ccc(Br)c12
InChIInChI=1S/C23H34BBrN2O5Si.C17H23Br2NO2Si.C10H17NO4/c1-16-13-26(15-31-11-12-33(3,4)5)22-17(8-9-18(25)21(16)22)20(28)14-32-23(29)19-7-6-10-27(19)24(2)30;1-12-10-20(11-22-7-8-23(2,3)4)17-13(15(21)9-18)5-6-14(19)16(12)17;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h8-9,13,19,30H,6-7,10-12,14-15H2,1-5H3;5-6,10H,7-9,11H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13)/t19-;;7-/m0.0/s1
InChIKeyNLJUHLPZHXPSQB-KDKBDXHESA-N
MW1213.85 g/mol
LogP11.40
Rot. Bonds18

About 2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 159814077) has the molecular formula C50H74BBr3N4O11Si2 and a molecular weight of 1213.85 g/mol. Its IUPAC name is 2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID159814077
Molecular FormulaC50H74BBr3N4O11Si2
Molecular Weight1213.85 g/mol
Exact Mass1210.25
IUPAC Name2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCB(O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(Br)c2c(C)cn(COCC[Si](C)(C)C)c12.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1cn(COCC[Si](C)(C)C)c2c(C(=O)CBr)ccc(Br)c12
InChIInChI=1S/C23H34BBrN2O5Si.C17H23Br2NO2Si.C10H17NO4/c1-16-13-26(15-31-11-12-33(3,4)5)22-17(8-9-18(25)21(16)22)20(28)14-32-23(29)19-7-6-10-27(19)24(2)30;1-12-10-20(11-22-7-8-23(2,3)4)17-13(15(21)9-18)5-6-14(19)16(12)17;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h8-9,13,19,30H,6-7,10-12,14-15H2,1-5H3;5-6,10H,7-9,11H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13)/t19-;;7-/m0.0/s1
InChIKeyNLJUHLPZHXPSQB-KDKBDXHESA-N
XLogP11.40
TPSA179.07 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.85
LogP ≤ 511.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indole-7-carboxamide
CID 131747440
2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59166386
tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316494
2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 58426962
2-O-[2-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-oxoethyl] 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 91271855
tert-butyl 2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67201133
1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate
CID 155769368
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane
CID 161425758
acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 159465342
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl 2-[5-bromo-4-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67088802
2-O-[2-(3-bromo-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611085

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 159814077) is 2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CB(O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(Br)c2c(C)cn(COCC[Si](C)(C)C)c12.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1cn(COCC[Si](C)(C)C)c2c(C(=O)CBr)ccc(Br)c12.
What is the InChIKey of 2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NLJUHLPZHXPSQB-KDKBDXHESA-N. The full InChI is InChI=1S/C23H34BBrN2O5Si.C17H23Br2NO2Si.C10H17NO4/c1-16-13-26(15-31-11-12-33(3,4)5)22-17(8-9-18(25)21(16)22)20(28)14-32-23(29)19-7-6-10-27(19)24(2)30;1-12-10-20(11-22-7-8-23(2,3)4)17-13(15(21)9-18)5-6-14(19)16(12)17;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h8-9,13,19,30H,6-7,10-12,14-15H2,1-5H3;5-6,10H,7-9,11H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13)/t19-;;7-/m0.0/s1.
What are the key properties of 2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1213.85 g/mol, XLogP of 11.40, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]ethanone;[(2S)-2-[2-[4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-oxoethoxy]carbonylpyrrolidin-1-yl]-methylborinic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159814077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).