3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid

C13H11N3O3 — CID 176893020

IUPAC3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid
SMILESCOc1c[nH]cc1-n1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H11N3O3/c1-19-12-6-14-5-11(12)16-7-15-9-3-2-8(13(17)18)4-10(9)16/h2-7,14H,1H3,(H,17,18)
InChIKeyDLEZEUSKOFHKSZ-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.06
Rot. Bonds3

About 3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid

3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 176893020) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid
PubChem CID176893020
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid
SMILESCOc1c[nH]cc1-n1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H11N3O3/c1-19-12-6-14-5-11(12)16-7-15-9-3-2-8(13(17)18)4-10(9)16/h2-7,14H,1H3,(H,17,18)
InChIKeyDLEZEUSKOFHKSZ-UHFFFAOYSA-N
XLogP2.06
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-iodophenyl)benzimidazole-5-carboxylic acid
CID 82790606
3-(2,3-dimethylphenyl)benzimidazole-5-carboxylic acid
CID 82790901
3-(3-ethyl-1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid
CID 107464233
3-(2,5-dichloro-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 104727768
3-(4-chloro-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 82790998
3-(2,3,5-trifluorophenyl)benzimidazole-5-carboxylic acid
CID 82774507
3-(4-iodophenyl)benzimidazole-5-carboxylic acid
CID 82790830
3-(5-bromo-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 82790695
3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
CID 82769947
3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid
CID 82778261
3-imidazo[4,5-b]pyridin-3-yl-4-methoxybenzoic acid
CID 82514468
3-(3-chlorophenyl)benzimidazole-5-carboxylic acid
CID 82790283

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid (CID 176893020) is 3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid is COc1c[nH]cc1-n1cnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid?
The InChIKey is DLEZEUSKOFHKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-19-12-6-14-5-11(12)16-7-15-9-3-2-8(13(17)18)4-10(9)16/h2-7,14H,1H3,(H,17,18).
What are the key properties of 3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid?
3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 176893020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).