2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide

C23H24BrClN2O2 — CID 44662994

IUPAC2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide
SMILESCCOc1ccc(C(=O)C(C)[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1.[Br-]
InChIInChI=1S/C23H24ClN2O2.BrH/c1-3-28-20-12-8-18(9-13-20)23(27)16(2)26-15-21(25-14-4-5-22(25)26)17-6-10-19(24)11-7-17;/h6-13,15-16H,3-5,14H2,1-2H3;1H/q+1;/p-1
InChIKeyLUJKDBRCBCCBMQ-UHFFFAOYSA-M
MW475.81 g/mol
LogP1.89
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide

2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide (PubChem CID 44662994) has the molecular formula C23H24BrClN2O2 and a molecular weight of 475.81 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide
PubChem CID44662994
Molecular FormulaC23H24BrClN2O2
Molecular Weight475.81 g/mol
Exact Mass474.07
IUPAC Name2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide
SMILESCCOc1ccc(C(=O)C(C)[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1.[Br-]
InChIInChI=1S/C23H24ClN2O2.BrH/c1-3-28-20-12-8-18(9-13-20)23(27)16(2)26-15-21(25-14-4-5-22(25)26)17-6-10-19(24)11-7-17;/h6-13,15-16H,3-5,14H2,1-2H3;1H/q+1;/p-1
InChIKeyLUJKDBRCBCCBMQ-UHFFFAOYSA-M
XLogP1.89
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.81
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide 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

3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide
CID 86766978
1-(4-Methoxyphenyl)-2-[3-(4-methoxyphenyl)pyrrolidino[1,2-a]imidazolyl]ethan-1-one
CID 1351339
3-(4-Methoxyphenyl)-1-[2-(3-methoxyphenyl)-2-oxoethyl]-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1384103
3-(4-Chlorophenyl)-1-[2-(3-methoxyphenyl)-2-oxoethyl]-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1389162
3-(4-Methoxyphenyl)-1-(2-oxo-2-phenylethyl)-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1397901
1-[2-(4-Chlorophenyl)-2-oxoethyl]-3-(4-methoxyphenyl)-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1400780
1-[2-(4-Ethylphenyl)-2-oxoethyl]-3-(4-methoxyphenyl)-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1416592
3-(4-Methoxyphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1416598
1-(4-Methoxyphenyl)-2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]ethanone bromide
CID 15270871
1-(1-(4-ethoxyphenyl)-1-oxopropan-2-yl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide
CID 44661797
1-(4-Chlorophenyl)-2-[2-(4-methoxybenzoyl)benzimidazol-1-yl]ethanone
CID 45029096
N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 134369561

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide?
The IUPAC name of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide (CID 44662994) is 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide is CCOc1ccc(C(=O)C(C)[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1.[Br-].
What is the InChIKey of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide?
The InChIKey is LUJKDBRCBCCBMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24ClN2O2.BrH/c1-3-28-20-12-8-18(9-13-20)23(27)16(2)26-15-21(25-14-4-5-22(25)26)17-6-10-19(24)11-7-17;/h6-13,15-16H,3-5,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide?
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide has a molecular weight of 475.81 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one bromide is sourced from PubChem (CID 44662994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).