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

C31H34ClN3O4Si — CID 68573088

IUPACmethyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3n2COCC[Si](C)(C)C)ccc1C
InChIInChI=1S/C31H34ClN3O4Si/c1-20-7-9-23(16-24(20)30(36)37-3)39-31-33-27-17-25(21-8-10-28-22(15-21)11-12-34(28)2)26(32)18-29(27)35(31)19-38-13-14-40(4,5)6/h7-12,15-18H,13-14,19H2,1-6H3
InChIKeyGIZFQVRFBKCTAV-UHFFFAOYSA-N
MW576.17 g/mol
LogP8.05
Rot. Bonds9

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

methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate (PubChem CID 68573088) has the molecular formula C31H34ClN3O4Si and a molecular weight of 576.17 g/mol. Its IUPAC name is methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
PubChem CID68573088
Molecular FormulaC31H34ClN3O4Si
Molecular Weight576.17 g/mol
Exact Mass575.20
IUPAC Namemethyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3n2COCC[Si](C)(C)C)ccc1C
InChIInChI=1S/C31H34ClN3O4Si/c1-20-7-9-23(16-24(20)30(36)37-3)39-31-33-27-17-25(21-8-10-28-22(15-21)11-12-34(28)2)26(32)18-29(27)35(31)19-38-13-14-40(4,5)6/h7-12,15-18H,13-14,19H2,1-6H3
InChIKeyGIZFQVRFBKCTAV-UHFFFAOYSA-N
XLogP8.05
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.17
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
CID 68659495
N-(2-aminoethyl)-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzamide
CID 172580306
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
1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid
CID 67397282
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 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate
CID 123624805
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
methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
CID 70903149
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide
CID 176557442
methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 68680030
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
CID 165391816
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-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate?
The IUPAC name of methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate (CID 68573088) is methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate.
What is the SMILES notation for methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate?
The canonical SMILES for methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate is COC(=O)c1cc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3n2COCC[Si](C)(C)C)ccc1C.
What is the InChIKey of methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate?
The InChIKey is GIZFQVRFBKCTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O4Si/c1-20-7-9-23(16-24(20)30(36)37-3)39-31-33-27-17-25(21-8-10-28-22(15-21)11-12-34(28)2)26(32)18-29(27)35(31)19-38-13-14-40(4,5)6/h7-12,15-18H,13-14,19H2,1-6H3.
What are the key properties of methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate?
methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate has a molecular weight of 576.17 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate is sourced from PubChem (CID 68573088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).