4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid

C15H11BrClNO5 — CID 21411959

IUPAC4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid
SMILESCn1c(CC(=O)O)c(C(=O)O)c(Br)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H11BrClNO5/c1-18-9(6-10(19)20)11(15(22)23)12(16)13(18)14(21)7-2-4-8(17)5-3-7/h2-5H,6H2,1H3,(H,19,20)(H,22,23)
InChIKeyXEGCGCLMSCSWNA-UHFFFAOYSA-N
MW400.61 g/mol
LogP3.00
Rot. Bonds5

About 4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid

4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid (PubChem CID 21411959) has the molecular formula C15H11BrClNO5 and a molecular weight of 400.61 g/mol. Its IUPAC name is 4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid
PubChem CID21411959
Molecular FormulaC15H11BrClNO5
Molecular Weight400.61 g/mol
Exact Mass398.95
IUPAC Name4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid
SMILESCn1c(CC(=O)O)c(C(=O)O)c(Br)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H11BrClNO5/c1-18-9(6-10(19)20)11(15(22)23)12(16)13(18)14(21)7-2-4-8(17)5-3-7/h2-5H,6H2,1H3,(H,19,20)(H,22,23)
InChIKeyXEGCGCLMSCSWNA-UHFFFAOYSA-N
XLogP3.00
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid
CID 13341685
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
CID 67900085
2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid
CID 67639817
2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 21411833
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid
CID 70492937
2-[3-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 21411978
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
4-chlorobenzoic acid;fluoromethane
CID 174932068
7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid
CID 174220955
2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 21411901
2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid
CID 21411827

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid?
The IUPAC name of 4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid (CID 21411959) is 4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid is Cn1c(CC(=O)O)c(C(=O)O)c(Br)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid?
The InChIKey is XEGCGCLMSCSWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO5/c1-18-9(6-10(19)20)11(15(22)23)12(16)13(18)14(21)7-2-4-8(17)5-3-7/h2-5H,6H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid?
4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid has a molecular weight of 400.61 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 21411959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).