diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C18H19BrN2O5 — CID 10342227

IUPACdiethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C(=O)Nc2cccc(Br)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H19BrN2O5/c1-4-25-17(23)13-10(3)14(18(24)26-5-2)21-15(13)16(22)20-12-8-6-7-11(19)9-12/h6-9,21H,4-5H2,1-3H3,(H,20,22)
InChIKeyXZQDBXMZENHCBO-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.69
Rot. Bonds6

About diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 10342227) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID10342227
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Namediethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C(=O)Nc2cccc(Br)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H19BrN2O5/c1-4-25-17(23)13-10(3)14(18(24)26-5-2)21-15(13)16(22)20-12-8-6-7-11(19)9-12/h6-9,21H,4-5H2,1-3H3,(H,20,22)
InChIKeyXZQDBXMZENHCBO-UHFFFAOYSA-N
XLogP3.69
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501900
diethyl 3-methyl-5-[(4-methylphenyl)carbamoyl]-1H-pyrrole-2,4-dicarboxylate
CID 10089768
diethyl 5-[(4-methoxyphenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 10090791
2-O-ethyl 4-O-[2-(3-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278728
ethyl 2,4-dimethyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55766227
ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55776529
ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate
CID 11209602
ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295352
2-O-ethyl 4-O-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198564
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate
CID 1106424

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 10342227) is diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C(=O)Nc2cccc(Br)c2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is XZQDBXMZENHCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-4-25-17(23)13-10(3)14(18(24)26-5-2)21-15(13)16(22)20-12-8-6-7-11(19)9-12/h6-9,21H,4-5H2,1-3H3,(H,20,22).
What are the key properties of diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 423.26 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 10342227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).