methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C17H17BrN2O4 — CID 17476308

IUPACmethyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2ccc(Br)cc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C17H17BrN2O4/c1-9-15(17(23)24-3)13(20-16(9)10(2)21)8-14(22)19-12-6-4-11(18)5-7-12/h4-7,20H,8H2,1-3H3,(H,19,22)
InChIKeyXBAQCYJICCJHHI-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.26
Rot. Bonds5

About methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 17476308) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID17476308
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Namemethyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2ccc(Br)cc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C17H17BrN2O4/c1-9-15(17(23)24-3)13(20-16(9)10(2)21)8-14(22)19-12-6-4-11(18)5-7-12/h4-7,20H,8H2,1-3H3,(H,19,22)
InChIKeyXBAQCYJICCJHHI-UHFFFAOYSA-N
XLogP3.26
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-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

methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51269877
methyl 5-acetyl-2-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17445737
methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 166434895
methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55551838
methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55615291
methyl 5-acetyl-2-[2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55572675
methyl 5-acetyl-2-[2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51113570
methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 60621816
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate
CID 51273218
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate
CID 51229971
methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55888929

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 17476308) is methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)Nc2ccc(Br)cc2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is XBAQCYJICCJHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-9-15(17(23)24-3)13(20-16(9)10(2)21)8-14(22)19-12-6-4-11(18)5-7-12/h4-7,20H,8H2,1-3H3,(H,19,22).
What are the key properties of methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 393.24 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17476308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).