2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid

C18H14N4O4 — CID 6621035

IUPAC2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCc3nc4ccc(C(=O)O)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C18H14N4O4/c23-17(24)9-1-3-11-13(7-9)21-15(19-11)5-6-16-20-12-4-2-10(18(25)26)8-14(12)22-16/h1-4,7-8H,5-6H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)
InChIKeyWMMLVFZHGCXEJZ-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.62
Rot. Bonds5

About 2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid

2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 6621035) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID6621035
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCc3nc4ccc(C(=O)O)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C18H14N4O4/c23-17(24)9-1-3-11-13(7-9)21-15(19-11)5-6-16-20-12-4-2-10(18(25)26)8-14(12)22-16/h1-4,7-8H,5-6H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)
InChIKeyWMMLVFZHGCXEJZ-UHFFFAOYSA-N
XLogP2.62
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid (CID 6621035) is 2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CCc3nc4ccc(C(=O)O)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is WMMLVFZHGCXEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-17(24)9-1-3-11-13(7-9)21-15(19-11)5-6-16-20-12-4-2-10(18(25)26)8-14(12)22-16/h1-4,7-8H,5-6H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26).
What are the key properties of 2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid?
2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 350.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 6621035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).