ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate

C18H17BrN2O2 — CID 155038142

IUPACethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(C)c2nc(-c3cccc(Br)c3C)[nH]c2c1
InChIInChI=1S/C18H17BrN2O2/c1-4-23-18(22)12-8-10(2)16-15(9-12)20-17(21-16)13-6-5-7-14(19)11(13)3/h5-9H,4H2,1-3H3,(H,20,21)
InChIKeyWKWCFKPKIRJXPR-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.79
Rot. Bonds3

About ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate

ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate (PubChem CID 155038142) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate
PubChem CID155038142
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Nameethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(C)c2nc(-c3cccc(Br)c3C)[nH]c2c1
InChIInChI=1S/C18H17BrN2O2/c1-4-23-18(22)12-8-10(2)16-15(9-12)20-17(21-16)13-6-5-7-14(19)11(13)3/h5-9H,4H2,1-3H3,(H,20,21)
InChIKeyWKWCFKPKIRJXPR-UHFFFAOYSA-N
XLogP4.79
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686668
ethyl 3-(2-bromophenyl)benzoate
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2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-6-methoxyphenol
CID 136727868
2-(2-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole
CID 107983005
ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
CID 82563178
2-(2-ethoxyphenyl)-4-methyl-1H-benzimidazole
CID 60646509
2-(3-bromo-2-methylphenyl)-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79795555
prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91686778
ethyl 4-methyl-9H-carbazole-2-carboxylate
CID 14636527
prop-2-enyl 7-chloro-2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91686673
ethyl 5-fluoro-4-methyl-9H-carbazole-2-carboxylate
CID 59626434

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate (CID 155038142) is ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate is CCOC(=O)c1cc(C)c2nc(-c3cccc(Br)c3C)[nH]c2c1.
What is the InChIKey of ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate?
The InChIKey is WKWCFKPKIRJXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-4-23-18(22)12-8-10(2)16-15(9-12)20-17(21-16)13-6-5-7-14(19)11(13)3/h5-9H,4H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate?
ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate has a molecular weight of 373.25 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 155038142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).