[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C18H21BrN2O3 — CID 8912211

IUPAC[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Br)cc2)c1C
InChIInChI=1S/C18H21BrN2O3/c1-5-21-11(2)10-16(12(21)3)18(23)24-13(4)17(22)20-15-8-6-14(19)7-9-15/h6-10,13H,5H2,1-4H3,(H,20,22)/t13-/m0/s1
InChIKeyPDJUBQWBBDIKJI-ZDUSSCGKSA-N
MW393.28 g/mol
LogP4.07
Rot. Bonds5

About [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8912211) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8912211
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Br)cc2)c1C
InChIInChI=1S/C18H21BrN2O3/c1-5-21-11(2)10-16(12(21)3)18(23)24-13(4)17(22)20-15-8-6-14(19)7-9-15/h6-10,13H,5H2,1-4H3,(H,20,22)/t13-/m0/s1
InChIKeyPDJUBQWBBDIKJI-ZDUSSCGKSA-N
XLogP4.07
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-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

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912216
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911939
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912691
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993807
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993877
[(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 95567799
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55422902
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993770
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993767
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567895
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819165
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912568

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8912211) is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Br)cc2)c1C.
What is the InChIKey of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is PDJUBQWBBDIKJI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-5-21-11(2)10-16(12(21)3)18(23)24-13(4)17(22)20-15-8-6-14(19)7-9-15/h6-10,13H,5H2,1-4H3,(H,20,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8912211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).