methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate

C17H13BrCl2FN3O2 — CID 69087613

IUPACmethyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(ncn2CCCl)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H13BrCl2FN3O2/c1-26-17(25)10-7-13-16(22-8-24(13)5-4-19)14(21)15(10)23-12-3-2-9(18)6-11(12)20/h2-3,6-8,23H,4-5H2,1H3
InChIKeyXKUGEPWYEWGFAE-UHFFFAOYSA-N
MW461.12 g/mol
LogP5.36
Rot. Bonds5

About methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate

methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate (PubChem CID 69087613) has the molecular formula C17H13BrCl2FN3O2 and a molecular weight of 461.12 g/mol. Its IUPAC name is methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
PubChem CID69087613
Molecular FormulaC17H13BrCl2FN3O2
Molecular Weight461.12 g/mol
Exact Mass458.96
IUPAC Namemethyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(ncn2CCCl)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H13BrCl2FN3O2/c1-26-17(25)10-7-13-16(22-8-24(13)5-4-19)14(21)15(10)23-12-3-2-9(18)6-11(12)20/h2-3,6-8,23H,4-5H2,1H3
InChIKeyXKUGEPWYEWGFAE-UHFFFAOYSA-N
XLogP5.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.12
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 168800764
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate
CID 129042125
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3-methylbenzimidazole-5-carboxylate
CID 68817358
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 89134708
sodium;6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate;4-bromo-2-chloro-1-iodobenzene;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 160696174
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide
CID 130253063
6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 11489746
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 162264932
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate
CID 68817775

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate?
The IUPAC name of methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate (CID 69087613) is methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate is COC(=O)c1cc2c(ncn2CCCl)c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate?
The InChIKey is XKUGEPWYEWGFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2FN3O2/c1-26-17(25)10-7-13-16(22-8-24(13)5-4-19)14(21)15(10)23-12-3-2-9(18)6-11(12)20/h2-3,6-8,23H,4-5H2,1H3.
What are the key properties of methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate?
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate has a molecular weight of 461.12 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 69087613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).