ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate

C24H25BrN2O3 — CID 43954601

IUPACethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccc(Br)cc2C)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H25BrN2O3/c1-5-30-24(29)22-16(3)21(17(4)27(22)14-18-9-7-6-8-10-18)23(28)26-20-12-11-19(25)13-15(20)2/h6-13H,5,14H2,1-4H3,(H,26,28)
InChIKeyLXOPNZWMWQKPBU-UHFFFAOYSA-N
MW469.38 g/mol
LogP5.65
Rot. Bonds6

About ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate

ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 43954601) has the molecular formula C24H25BrN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID43954601
Molecular FormulaC24H25BrN2O3
Molecular Weight469.38 g/mol
Exact Mass468.10
IUPAC Nameethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccc(Br)cc2C)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H25BrN2O3/c1-5-30-24(29)22-16(3)21(17(4)27(22)14-18-9-7-6-8-10-18)23(28)26-20-12-11-19(25)13-15(20)2/h6-13H,5,14H2,1-4H3,(H,26,28)
InChIKeyLXOPNZWMWQKPBU-UHFFFAOYSA-N
XLogP5.65
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate 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

ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954555
dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 43954610
ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954604
ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954546
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507
ethyl 4-[(2,4-dimethylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954367
ethyl 4-[(2,4-dimethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 7117186
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465
ethyl 4-[(2,4-dichlorophenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954358

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate (CID 43954601) is ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2ccc(Br)cc2C)c(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is LXOPNZWMWQKPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O3/c1-5-30-24(29)22-16(3)21(17(4)27(22)14-18-9-7-6-8-10-18)23(28)26-20-12-11-19(25)13-15(20)2/h6-13H,5,14H2,1-4H3,(H,26,28).
What are the key properties of ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 469.38 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 43954601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).