2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid

C19H20N4O3 — CID 90154573

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)NCCc2cnc[nH]2)ccc1C(=O)O
InChIInChI=1S/C19H20N4O3/c1-12-3-4-13(2)23(12)17-9-14(5-6-16(17)19(25)26)18(24)21-8-7-15-10-20-11-22-15/h3-6,9-11H,7-8H2,1-2H3,(H,20,22)(H,21,24)(H,25,26)
InChIKeyJULIUYXVVMIYIV-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.49
Rot. Bonds6

About 2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid (PubChem CID 90154573) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid
PubChem CID90154573
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)NCCc2cnc[nH]2)ccc1C(=O)O
InChIInChI=1S/C19H20N4O3/c1-12-3-4-13(2)23(12)17-9-14(5-6-16(17)19(25)26)18(24)21-8-7-15-10-20-11-22-15/h3-6,9-11H,7-8H2,1-2H3,(H,20,22)(H,21,24)(H,25,26)
InChIKeyJULIUYXVVMIYIV-UHFFFAOYSA-N
XLogP2.49
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid (CID 90154573) is 2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)NCCc2cnc[nH]2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid?
The InChIKey is JULIUYXVVMIYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-12-3-4-13(2)23(12)17-9-14(5-6-16(17)19(25)26)18(24)21-8-7-15-10-20-11-22-15/h3-6,9-11H,7-8H2,1-2H3,(H,20,22)(H,21,24)(H,25,26).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 90154573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).