2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate

C38H55BrN2O8Si2 — CID 159279518

IUPAC2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate
SMILESCC(C)(C)[Si](C)(C)OCCBr.COC(=O)C(=O)c1c[nH]c2ccccc12.COC(=O)C(=O)c1cn(CCO[Si](C)(C)C(C)(C)C)c2ccccc12
InChIInChI=1S/C19H27NO4Si.C11H9NO3.C8H19BrOSi/c1-19(2,3)25(5,6)24-12-11-20-13-15(17(21)18(22)23-4)14-9-7-8-10-16(14)20;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;1-8(2,3)11(4,5)10-7-6-9/h7-10,13H,11-12H2,1-6H3;2-6,12H,1H3;6-7H2,1-5H3
InChIKeyKYSSPZJFGHASFQ-UHFFFAOYSA-N
MW803.94 g/mol
LogP8.95
Rot. Bonds11

About 2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate

2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate (PubChem CID 159279518) has the molecular formula C38H55BrN2O8Si2 and a molecular weight of 803.94 g/mol. Its IUPAC name is 2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate
PubChem CID159279518
Molecular FormulaC38H55BrN2O8Si2
Molecular Weight803.94 g/mol
Exact Mass802.27
IUPAC Name2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate
SMILESCC(C)(C)[Si](C)(C)OCCBr.COC(=O)C(=O)c1c[nH]c2ccccc12.COC(=O)C(=O)c1cn(CCO[Si](C)(C)C(C)(C)C)c2ccccc12
InChIInChI=1S/C19H27NO4Si.C11H9NO3.C8H19BrOSi/c1-19(2,3)25(5,6)24-12-11-20-13-15(17(21)18(22)23-4)14-9-7-8-10-16(14)20;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;1-8(2,3)11(4,5)10-7-6-9/h7-10,13H,11-12H2,1-6H3;2-6,12H,1H3;6-7H2,1-5H3
InChIKeyKYSSPZJFGHASFQ-UHFFFAOYSA-N
XLogP8.95
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.94
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]propanoic acid
CID 131734474
methyl 2-oxo-2-[1-(3-propoxypropyl)indol-3-yl]acetate
CID 143393503
methyl 2-(1-methoxyindol-3-yl)-2-oxoacetate
CID 11128197
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 2-(1H-indol-3-yl)prop-2-enoate
CID 116843224
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide
CID 71703519
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate
CID 11977126
methyl 1-(3-amino-3-methylbutyl)indole-3-carboxylate
CID 58875117
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
3-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120701315
1-(2-methoxyethyl)-N-(4-oxo-1H-pyridin-3-yl)indole-3-carboxamide
CID 71883345

Frequently Asked Questions

What is the IUPAC name of 2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of 2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate (CID 159279518) is 2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for 2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for 2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate is CC(C)(C)[Si](C)(C)OCCBr.COC(=O)C(=O)c1c[nH]c2ccccc12.COC(=O)C(=O)c1cn(CCO[Si](C)(C)C(C)(C)C)c2ccccc12.
What is the InChIKey of 2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate?
The InChIKey is KYSSPZJFGHASFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4Si.C11H9NO3.C8H19BrOSi/c1-19(2,3)25(5,6)24-12-11-20-13-15(17(21)18(22)23-4)14-9-7-8-10-16(14)20;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;1-8(2,3)11(4,5)10-7-6-9/h7-10,13H,11-12H2,1-6H3;2-6,12H,1H3;6-7H2,1-5H3.
What are the key properties of 2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate?
2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate has a molecular weight of 803.94 g/mol, XLogP of 8.95, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 159279518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).