tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid

C51H66N10O10Si2 — CID 160545683

IUPACtert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
SMILESCCOC(=O)c1nc(-c2ccc3c(c2)cc(-c2nc(C)no2)n3C(=O)OC(C)(C)C)c(C)n1COCC[Si](C)(C)C.Cc1noc(-c2cc3cc(-c4nc(C(=O)O)n(COCC[Si](C)(C)C)c4C)ccc3[nH]2)n1
InChIInChI=1S/C29H39N5O6Si.C22H27N5O4Si/c1-10-38-27(35)25-31-24(18(2)33(25)17-37-13-14-41(7,8)9)20-11-12-22-21(15-20)16-23(26-30-19(3)32-40-26)34(22)28(36)39-29(4,5)6;1-13-19(25-20(22(28)29)27(13)12-30-8-9-32(3,4)5)15-6-7-17-16(10-15)11-18(24-17)21-23-14(2)26-31-21/h11-12,15-16H,10,13-14,17H2,1-9H3;6-7,10-11,24H,8-9,12H2,1-5H3,(H,28,29)
InChIKeyQXJZQWYOHVNYPP-UHFFFAOYSA-N
MW1035.32 g/mol
LogP11.15
Rot. Bonds17

About tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid

tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid (PubChem CID 160545683) has the molecular formula C51H66N10O10Si2 and a molecular weight of 1035.32 g/mol. Its IUPAC name is tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
PubChem CID160545683
Molecular FormulaC51H66N10O10Si2
Molecular Weight1035.32 g/mol
Exact Mass1034.45
IUPAC Nametert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
SMILESCCOC(=O)c1nc(-c2ccc3c(c2)cc(-c2nc(C)no2)n3C(=O)OC(C)(C)C)c(C)n1COCC[Si](C)(C)C.Cc1noc(-c2cc3cc(-c4nc(C(=O)O)n(COCC[Si](C)(C)C)c4C)ccc3[nH]2)n1
InChIInChI=1S/C29H39N5O6Si.C22H27N5O4Si/c1-10-38-27(35)25-31-24(18(2)33(25)17-37-13-14-41(7,8)9)20-11-12-22-21(15-20)16-23(26-30-19(3)32-40-26)34(22)28(36)39-29(4,5)6;1-13-19(25-20(22(28)29)27(13)12-30-8-9-32(3,4)5)15-6-7-17-16(10-15)11-18(24-17)21-23-14(2)26-31-21/h11-12,15-16H,10,13-14,17H2,1-9H3;6-7,10-11,24H,8-9,12H2,1-5H3,(H,28,29)
InChIKeyQXJZQWYOHVNYPP-UHFFFAOYSA-N
XLogP11.15
TPSA242.56 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.32
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid?
The IUPAC name of tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid (CID 160545683) is tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid.
What is the SMILES notation for tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid?
The canonical SMILES for tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid is CCOC(=O)c1nc(-c2ccc3c(c2)cc(-c2nc(C)no2)n3C(=O)OC(C)(C)C)c(C)n1COCC[Si](C)(C)C.Cc1noc(-c2cc3cc(-c4nc(C(=O)O)n(COCC[Si](C)(C)C)c4C)ccc3[nH]2)n1.
What is the InChIKey of tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid?
The InChIKey is QXJZQWYOHVNYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O6Si.C22H27N5O4Si/c1-10-38-27(35)25-31-24(18(2)33(25)17-37-13-14-41(7,8)9)20-11-12-22-21(15-20)16-23(26-30-19(3)32-40-26)34(22)28(36)39-29(4,5)6;1-13-19(25-20(22(28)29)27(13)12-30-8-9-32(3,4)5)15-6-7-17-16(10-15)11-18(24-17)21-23-14(2)26-31-21/h11-12,15-16H,10,13-14,17H2,1-9H3;6-7,10-11,24H,8-9,12H2,1-5H3,(H,28,29).
What are the key properties of tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid?
tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid has a molecular weight of 1035.32 g/mol, XLogP of 11.15, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid is sourced from PubChem (CID 160545683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).