1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid

C23H27N3O2 — CID 167791302

IUPAC1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCc1ccc(C2CCN(Cc3nc4cc(C(=O)O)ccc4n3CC)C2)cc1
InChIInChI=1S/C23H27N3O2/c1-3-16-5-7-17(8-6-16)19-11-12-25(14-19)15-22-24-20-13-18(23(27)28)9-10-21(20)26(22)4-2/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3,(H,27,28)
InChIKeyMYEMTHUOXDBSJZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.31
Rot. Bonds6

About 1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid

1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167791302) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID167791302
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCc1ccc(C2CCN(Cc3nc4cc(C(=O)O)ccc4n3CC)C2)cc1
InChIInChI=1S/C23H27N3O2/c1-3-16-5-7-17(8-6-16)19-11-12-25(14-19)15-22-24-20-13-18(23(27)28)9-10-21(20)26(22)4-2/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3,(H,27,28)
InChIKeyMYEMTHUOXDBSJZ-UHFFFAOYSA-N
XLogP4.31
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 167791302) is 1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid is CCc1ccc(C2CCN(Cc3nc4cc(C(=O)O)ccc4n3CC)C2)cc1.
What is the InChIKey of 1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is MYEMTHUOXDBSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-3-16-5-7-17(8-6-16)19-11-12-25(14-19)15-22-24-20-13-18(23(27)28)9-10-21(20)26(22)4-2/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3,(H,27,28).
What are the key properties of 1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 377.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167791302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).