4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid

C14H13BrN2O4 — CID 60831427

IUPAC4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCO)C(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C14H13BrN2O4/c15-10-7-12(16-8-10)13(19)17(5-6-18)11-3-1-9(2-4-11)14(20)21/h1-4,7-8,16,18H,5-6H2,(H,20,21)
InChIKeyJKNYENLQJBZHMY-UHFFFAOYSA-N
MW353.17 g/mol
LogP2.11
Rot. Bonds5

About 4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid

4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid (PubChem CID 60831427) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
PubChem CID60831427
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCO)C(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C14H13BrN2O4/c15-10-7-12(16-8-10)13(19)17(5-6-18)11-3-1-9(2-4-11)14(20)21/h1-4,7-8,16,18H,5-6H2,(H,20,21)
InChIKeyJKNYENLQJBZHMY-UHFFFAOYSA-N
XLogP2.11
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-ethyl-N-(4-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 60667423
N-benzyl-4-bromo-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 47002987
4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
CID 60831262
4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid
CID 60832777
4-[2-hydroxyethyl(pyrimidine-5-carbonyl)amino]benzoic acid
CID 102921417
4-bromo-N-cyclopentyl-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 60955759
4-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 54877994
4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide
CID 60955400
4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid
CID 65214077
4-bromo-N-cyclohexyl-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 54942689
4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid
CID 60832607
4-[2-hydroxyethyl(piperazine-1-carbonyl)amino]benzoic acid
CID 61405513

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid?
The IUPAC name of 4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid (CID 60831427) is 4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid?
The canonical SMILES for 4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid is O=C(O)c1ccc(N(CCO)C(=O)c2cc(Br)c[nH]2)cc1.
What is the InChIKey of 4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid?
The InChIKey is JKNYENLQJBZHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c15-10-7-12(16-8-10)13(19)17(5-6-18)11-3-1-9(2-4-11)14(20)21/h1-4,7-8,16,18H,5-6H2,(H,20,21).
What are the key properties of 4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid?
4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid has a molecular weight of 353.17 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid is sourced from PubChem (CID 60831427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).