methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate

C32H35ClFN3O5Si — CID 68659495

IUPACmethyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3cc(-c4cc5ccn(CCO)c5cc4F)c(Cl)cc3n2COCC[Si](C)(C)C)ccc1C
InChIInChI=1S/C32H35ClFN3O5Si/c1-20-6-7-22(15-23(20)31(39)40-2)42-32-35-28-16-24(25-14-21-8-9-36(10-11-38)29(21)18-27(25)34)26(33)17-30(28)37(32)19-41-12-13-43(3,4)5/h6-9,14-18,38H,10-13,19H2,1-5H3
InChIKeyFIHQLQGXBUDGNM-UHFFFAOYSA-N
MW624.19 g/mol
LogP7.64
Rot. Bonds11

About methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate

methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate (PubChem CID 68659495) has the molecular formula C32H35ClFN3O5Si and a molecular weight of 624.19 g/mol. Its IUPAC name is methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
PubChem CID68659495
Molecular FormulaC32H35ClFN3O5Si
Molecular Weight624.19 g/mol
Exact Mass623.20
IUPAC Namemethyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3cc(-c4cc5ccn(CCO)c5cc4F)c(Cl)cc3n2COCC[Si](C)(C)C)ccc1C
InChIInChI=1S/C32H35ClFN3O5Si/c1-20-6-7-22(15-23(20)31(39)40-2)42-32-35-28-16-24(25-14-21-8-9-36(10-11-38)29(21)18-27(25)34)26(33)17-30(28)37(32)19-41-12-13-43(3,4)5/h6-9,14-18,38H,10-13,19H2,1-5H3
InChIKeyFIHQLQGXBUDGNM-UHFFFAOYSA-N
XLogP7.64
TPSA87.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.19
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
CID 68573088
methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
CID 168904309
methyl 5-[4,6-difluoro-5-[4-[4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
CID 168904297
1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid
CID 67397282
2-(6-chloro-5-methylindol-1-yl)ethanol
CID 83944384
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
CID 165391816
1-[5-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethanone
CID 22477945
methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 68680030
methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842264
methyl 5-(2,4-dichlorophenoxy)-2-methylbenzoate
CID 20648456
butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid
CID 87403620
methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 87272387

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate?
The IUPAC name of methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate (CID 68659495) is methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate.
What is the SMILES notation for methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate?
The canonical SMILES for methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate is COC(=O)c1cc(Oc2nc3cc(-c4cc5ccn(CCO)c5cc4F)c(Cl)cc3n2COCC[Si](C)(C)C)ccc1C.
What is the InChIKey of methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate?
The InChIKey is FIHQLQGXBUDGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN3O5Si/c1-20-6-7-22(15-23(20)31(39)40-2)42-32-35-28-16-24(25-14-21-8-9-36(10-11-38)29(21)18-27(25)34)26(33)17-30(28)37(32)19-41-12-13-43(3,4)5/h6-9,14-18,38H,10-13,19H2,1-5H3.
What are the key properties of methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate?
methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate has a molecular weight of 624.19 g/mol, XLogP of 7.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate is sourced from PubChem (CID 68659495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).