2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid

C21H16BrN3O2 — CID 130339612

IUPAC2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(C(Cc3ccccc3)c3ccc(Br)cn3)[nH]c2c1
InChIInChI=1S/C21H16BrN3O2/c22-15-7-9-17(23-12-15)16(10-13-4-2-1-3-5-13)20-24-18-8-6-14(21(26)27)11-19(18)25-20/h1-9,11-12,16H,10H2,(H,24,25)(H,26,27)
InChIKeyCTTUFFVADJBGKK-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.79
Rot. Bonds5

About 2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid

2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 130339612) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID130339612
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC Name2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(C(Cc3ccccc3)c3ccc(Br)cn3)[nH]c2c1
InChIInChI=1S/C21H16BrN3O2/c22-15-7-9-17(23-12-15)16(10-13-4-2-1-3-5-13)20-24-18-8-6-14(21(26)27)11-19(18)25-20/h1-9,11-12,16H,10H2,(H,24,25)(H,26,27)
InChIKeyCTTUFFVADJBGKK-UHFFFAOYSA-N
XLogP4.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid (CID 130339612) is 2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(C(Cc3ccccc3)c3ccc(Br)cn3)[nH]c2c1.
What is the InChIKey of 2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is CTTUFFVADJBGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2/c22-15-7-9-17(23-12-15)16(10-13-4-2-1-3-5-13)20-24-18-8-6-14(21(26)27)11-19(18)25-20/h1-9,11-12,16H,10H2,(H,24,25)(H,26,27).
What are the key properties of 2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid?
2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 422.28 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 130339612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).