ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate

C20H19BrN2O3 — CID 3327045

IUPACethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
SMILESCCOC(=O)C1(C)C=C(Nc2ccc(Br)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H19BrN2O3/c1-3-26-19(25)20(2)13-17(22-15-11-9-14(21)10-12-15)18(24)23(20)16-7-5-4-6-8-16/h4-13,22H,3H2,1-2H3
InChIKeySJPMLDUNRJBLBD-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.11
Rot. Bonds5

About ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate

ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate (PubChem CID 3327045) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
PubChem CID3327045
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Nameethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
SMILESCCOC(=O)C1(C)C=C(Nc2ccc(Br)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H19BrN2O3/c1-3-26-19(25)20(2)13-17(22-15-11-9-14(21)10-12-15)18(24)23(20)16-7-5-4-6-8-16/h4-13,22H,3H2,1-2H3
InChIKeySJPMLDUNRJBLBD-UHFFFAOYSA-N
XLogP4.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate (CID 3327045) is ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate is CCOC(=O)C1(C)C=C(Nc2ccc(Br)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
The InChIKey is SJPMLDUNRJBLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-3-26-19(25)20(2)13-17(22-15-11-9-14(21)10-12-15)18(24)23(20)16-7-5-4-6-8-16/h4-13,22H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate has a molecular weight of 415.29 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate is sourced from PubChem (CID 3327045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).