5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole

C21H17ClFN3 — CID 161278629

IUPAC5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole
SMILESCc1cc(-c2nc3n(c2-c2ccc4c(c2)C=NC4)CCC3)cc(Cl)c1F
InChIInChI=1S/C21H17ClFN3/c1-12-7-15(9-17(22)19(12)23)20-21(26-6-2-3-18(26)25-20)13-4-5-14-10-24-11-16(14)8-13/h4-5,7-9,11H,2-3,6,10H2,1H3
InChIKeyVETUZHPVYPFELW-UHFFFAOYSA-N
MW365.84 g/mol
LogP5.20
Rot. Bonds2

About 5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole

5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole (PubChem CID 161278629) has the molecular formula C21H17ClFN3 and a molecular weight of 365.84 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole
PubChem CID161278629
Molecular FormulaC21H17ClFN3
Molecular Weight365.84 g/mol
Exact Mass365.11
IUPAC Name5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole
SMILESCc1cc(-c2nc3n(c2-c2ccc4c(c2)C=NC4)CCC3)cc(Cl)c1F
InChIInChI=1S/C21H17ClFN3/c1-12-7-15(9-17(22)19(12)23)20-21(26-6-2-3-18(26)25-20)13-4-5-14-10-24-11-16(14)8-13/h4-5,7-9,11H,2-3,6,10H2,1H3
InChIKeyVETUZHPVYPFELW-UHFFFAOYSA-N
XLogP5.20
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.84
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorobenzyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
CID 16682378
1-(4-Chloro-benzyl)-3-p-tolyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 16682344
1-(3,4-Dichloro-benzyl)-3-p-tolyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 12005697
2-(3,4-dichlorophenyl)-5H-imidazo[2,1-a]isoindole
CID 917084
1-(4-Chlorobenzyl)-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 938624
1-(4-Chlorobenzyl)-3-(4-methylphenyl)-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 939150
3-(4-Fluorophenyl)-1-(4-methylbenzyl)-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 942525
3-(4-Chlorophenyl)-1-(2-phenylethyl)-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 943610
1-(2,4-Dichlorobenzyl)-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1397021
1-(3-Methylbenzyl)-3-(4-methylphenyl)-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 2010117
1-(3-Chloro-benzyl)-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 12005730
1-(3-Chloro-benzyl)-3-(4-chloro-phenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 12005787

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole?
The IUPAC name of 5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole (CID 161278629) is 5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole?
The canonical SMILES for 5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole is Cc1cc(-c2nc3n(c2-c2ccc4c(c2)C=NC4)CCC3)cc(Cl)c1F.
What is the InChIKey of 5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole?
The InChIKey is VETUZHPVYPFELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3/c1-12-7-15(9-17(22)19(12)23)20-21(26-6-2-3-18(26)25-20)13-4-5-14-10-24-11-16(14)8-13/h4-5,7-9,11H,2-3,6,10H2,1H3.
What are the key properties of 5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole?
5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole has a molecular weight of 365.84 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-1H-isoindole is sourced from PubChem (CID 161278629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).