methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate

C36H52BrN3O4Si2 — CID 158967282

IUPACmethyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate
SMILESCOC(=O)C=CC(C)(c1c(C)c(C)c(C)c2c1ccn2COCC[Si](C)(C)C)c1nc2cc(Br)ccc2n1COCC[Si](C)(C)C
InChIInChI=1S/C36H52BrN3O4Si2/c1-25-26(2)33(29-15-17-39(34(29)27(25)3)23-43-18-20-45(6,7)8)36(4,16-14-32(41)42-5)35-38-30-22-28(37)12-13-31(30)40(35)24-44-19-21-46(9,10)11/h12-17,22H,18-21,23-24H2,1-11H3
InChIKeyZTCHNRODAVFBOY-UHFFFAOYSA-N
MW726.90 g/mol
LogP9.34
Rot. Bonds14

About methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate

methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate (PubChem CID 158967282) has the molecular formula C36H52BrN3O4Si2 and a molecular weight of 726.90 g/mol. Its IUPAC name is methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate
PubChem CID158967282
Molecular FormulaC36H52BrN3O4Si2
Molecular Weight726.90 g/mol
Exact Mass725.27
IUPAC Namemethyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate
SMILESCOC(=O)C=CC(C)(c1c(C)c(C)c(C)c2c1ccn2COCC[Si](C)(C)C)c1nc2cc(Br)ccc2n1COCC[Si](C)(C)C
InChIInChI=1S/C36H52BrN3O4Si2/c1-25-26(2)33(29-15-17-39(34(29)27(25)3)23-43-18-20-45(6,7)8)36(4,16-14-32(41)42-5)35-38-30-22-28(37)12-13-31(30)40(35)24-44-19-21-46(9,10)11/h12-17,22H,18-21,23-24H2,1-11H3
InChIKeyZTCHNRODAVFBOY-UHFFFAOYSA-N
XLogP9.34
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.90
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate?
The IUPAC name of methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate (CID 158967282) is methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate.
What is the SMILES notation for methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate?
The canonical SMILES for methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate is COC(=O)C=CC(C)(c1c(C)c(C)c(C)c2c1ccn2COCC[Si](C)(C)C)c1nc2cc(Br)ccc2n1COCC[Si](C)(C)C.
What is the InChIKey of methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate?
The InChIKey is ZTCHNRODAVFBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52BrN3O4Si2/c1-25-26(2)33(29-15-17-39(34(29)27(25)3)23-43-18-20-45(6,7)8)36(4,16-14-32(41)42-5)35-38-30-22-28(37)12-13-31(30)40(35)24-44-19-21-46(9,10)11/h12-17,22H,18-21,23-24H2,1-11H3.
What are the key properties of methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate?
methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate has a molecular weight of 726.90 g/mol, XLogP of 9.34, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5,6,7-trimethyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pent-2-enoate is sourced from PubChem (CID 158967282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).