6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

C21H19N3O2 — CID 135313634

IUPAC6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-n4c(C)ccc4C)cc3)cc2[nH]1
InChIInChI=1S/C21H19N3O2/c1-12-4-5-13(2)24(12)17-8-6-15(7-9-17)16-10-18(21(25)26)20-19(11-16)22-14(3)23-20/h4-11H,1-3H3,(H,22,23)(H,25,26)
InChIKeyFFEWZJDIIOWZHG-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.64
Rot. Bonds3

About 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 135313634) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID135313634
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-n4c(C)ccc4C)cc3)cc2[nH]1
InChIInChI=1S/C21H19N3O2/c1-12-4-5-13(2)24(12)17-8-6-15(7-9-17)16-10-18(21(25)26)20-19(11-16)22-14(3)23-20/h4-11H,1-3H3,(H,22,23)(H,25,26)
InChIKeyFFEWZJDIIOWZHG-UHFFFAOYSA-N
XLogP4.64
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (CID 135313634) is 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-n4c(C)ccc4C)cc3)cc2[nH]1.
What is the InChIKey of 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is FFEWZJDIIOWZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-12-4-5-13(2)24(12)17-8-6-15(7-9-17)16-10-18(21(25)26)20-19(11-16)22-14(3)23-20/h4-11H,1-3H3,(H,22,23)(H,25,26).
What are the key properties of 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135313634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).