4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid

C15H15BrN2O3 — CID 43639565

IUPAC4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid
SMILESCCn1cc(Br)cc1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15BrN2O3/c1-2-18-9-12(16)7-13(18)14(19)17-8-10-3-5-11(6-4-10)15(20)21/h3-7,9H,2,8H2,1H3,(H,17,19)(H,20,21)
InChIKeyYDPFKDCGPJCNCV-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.90
Rot. Bonds5

About 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid

4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 43639565) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid
PubChem CID43639565
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid
SMILESCCn1cc(Br)cc1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15BrN2O3/c1-2-18-9-12(16)7-13(18)14(19)17-8-10-3-5-11(6-4-10)15(20)21/h3-7,9H,2,8H2,1H3,(H,17,19)(H,20,21)
InChIKeyYDPFKDCGPJCNCV-UHFFFAOYSA-N
XLogP2.90
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81092573
4-bromo-1-ethyl-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide
CID 56551808
4-bromo-1-ethyl-N-[(6-methyl-3-pyridinyl)methyl]pyrrole-2-carboxamide
CID 62727673
4-amino-N-[(4-bromophenyl)methyl]-1-ethylpyrrole-2-carboxamide
CID 60779952
N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide
CID 116650037
N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide
CID 81093916
4-bromo-1-ethyl-N-[(6-methoxy-3-pyridinyl)methyl]pyrrole-2-carboxamide
CID 61249259
4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid
CID 63189791
4-bromo-1-ethyl-N-[(2-methylpyrazol-3-yl)methyl]pyrrole-2-carboxamide
CID 55137906
4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide
CID 62728987
4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide
CID 103461921
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid (CID 43639565) is 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid is CCn1cc(Br)cc1C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is YDPFKDCGPJCNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-2-18-9-12(16)7-13(18)14(19)17-8-10-3-5-11(6-4-10)15(20)21/h3-7,9H,2,8H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid?
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 351.20 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 43639565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).