2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid

C15H15BrN2O3 — CID 104546873

IUPAC2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H15BrN2O3/c1-18(14(19)13-8-11(16)9-17-13)7-6-10-4-2-3-5-12(10)15(20)21/h2-5,8-9,17H,6-7H2,1H3,(H,20,21)
InChIKeyOUYILQOWJWGICG-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.79
Rot. Bonds5

About 2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid

2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid (PubChem CID 104546873) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid
PubChem CID104546873
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H15BrN2O3/c1-18(14(19)13-8-11(16)9-17-13)7-6-10-4-2-3-5-12(10)15(20)21/h2-5,8-9,17H,6-7H2,1H3,(H,20,21)
InChIKeyOUYILQOWJWGICG-UHFFFAOYSA-N
XLogP2.79
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-methyl-N-(2-pyridin-2-ylethyl)-1H-pyrrole-2-carboxamide
CID 43411200
2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid
CID 104547005
2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid
CID 104547013
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
CID 104547074
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-1H-pyrrole-2-carboxamide
CID 79380607
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid
CID 104548332
2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid
CID 104546951

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid (CID 104546873) is 2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)C(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid?
The InChIKey is OUYILQOWJWGICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-18(14(19)13-8-11(16)9-17-13)7-6-10-4-2-3-5-12(10)15(20)21/h2-5,8-9,17H,6-7H2,1H3,(H,20,21).
What are the key properties of 2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid?
2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid has a molecular weight of 351.20 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104546873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).