6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

C26H24N4O3 — CID 77404410

IUPAC6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(NC(=O)C5CCCN5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C26H24N4O3/c1-15-13-20(26(32)33)23-22(14-15)29-24(30-23)18-6-4-16(5-7-18)17-8-10-19(11-9-17)28-25(31)21-3-2-12-27-21/h4-11,13-14,21,27H,2-3,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyJWWPJZYSXPFDSF-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.59
Rot. Bonds5

About 6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 77404410) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID77404410
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(NC(=O)C5CCCN5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C26H24N4O3/c1-15-13-20(26(32)33)23-22(14-15)29-24(30-23)18-6-4-16(5-7-18)17-8-10-19(11-9-17)28-25(31)21-3-2-12-27-21/h4-11,13-14,21,27H,2-3,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyJWWPJZYSXPFDSF-UHFFFAOYSA-N
XLogP4.59
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (CID 77404410) is 6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(NC(=O)C5CCCN5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is JWWPJZYSXPFDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-15-13-20(26(32)33)23-22(14-15)29-24(30-23)18-6-4-16(5-7-18)17-8-10-19(11-9-17)28-25(31)21-3-2-12-27-21/h4-11,13-14,21,27H,2-3,12H2,1H3,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 4.59, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 77404410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).