2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

C26H25N3O2 — CID 146525317

IUPAC2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCCC4)cc3)cc2[nH]1
InChIInChI=1S/C26H25N3O2/c1-17-27-24-15-21(14-23(26(30)31)25(24)28-17)18-8-10-19(11-9-18)22-7-3-2-6-20(22)16-29-12-4-5-13-29/h2-3,6-11,14-15H,4-5,12-13,16H2,1H3,(H,27,28)(H,30,31)
InChIKeyVGEWTMPRFCNVJT-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.50
Rot. Bonds5

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

2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 146525317) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID146525317
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCCC4)cc3)cc2[nH]1
InChIInChI=1S/C26H25N3O2/c1-17-27-24-15-21(14-23(26(30)31)25(24)28-17)18-8-10-19(11-9-18)22-7-3-2-6-20(22)16-29-12-4-5-13-29/h2-3,6-11,14-15H,4-5,12-13,16H2,1H3,(H,27,28)(H,30,31)
InChIKeyVGEWTMPRFCNVJT-UHFFFAOYSA-N
XLogP5.50
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (CID 146525317) is 2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCCC4)cc3)cc2[nH]1.
What is the InChIKey of 2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is VGEWTMPRFCNVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-17-27-24-15-21(14-23(26(30)31)25(24)28-17)18-8-10-19(11-9-18)22-7-3-2-6-20(22)16-29-12-4-5-13-29/h2-3,6-11,14-15H,4-5,12-13,16H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 411.51 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 146525317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).