4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile

C21H22BrN3O2 — CID 11384835

IUPAC4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(C#N)cc(OC)c21
InChIInChI=1S/C21H22BrN3O2/c1-13(2)14-5-7-15(8-6-14)21-24-19-18(22)16(12-23)11-17(27-4)20(19)25(21)9-10-26-3/h5-8,11,13H,9-10H2,1-4H3
InChIKeyMDBCFHWVBJBVPK-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.12
Rot. Bonds6

About 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile

4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile (PubChem CID 11384835) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile
PubChem CID11384835
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(C#N)cc(OC)c21
InChIInChI=1S/C21H22BrN3O2/c1-13(2)14-5-7-15(8-6-14)21-24-19-18(22)16(12-23)11-17(27-4)20(19)25(21)9-10-26-3/h5-8,11,13H,9-10H2,1-4H3
InChIKeyMDBCFHWVBJBVPK-UHFFFAOYSA-N
XLogP5.12
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile?
The IUPAC name of 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile (CID 11384835) is 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile is COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(C#N)cc(OC)c21.
What is the InChIKey of 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile?
The InChIKey is MDBCFHWVBJBVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-13(2)14-5-7-15(8-6-14)21-24-19-18(22)16(12-23)11-17(27-4)20(19)25(21)9-10-26-3/h5-8,11,13H,9-10H2,1-4H3.
What are the key properties of 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile?
4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile has a molecular weight of 428.33 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 11384835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).