[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium

C18H21Cl2N2O2+ — CID 9253614

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C18H20Cl2N2O2/c1-9-17(12(4)23)11(3)22-18(9)16(24)8-21-10(2)14-6-5-13(19)7-15(14)20/h5-7,10,21-22H,8H2,1-4H3/p+1/t10-/m1/s1
InChIKeySXUXYHMCBPUEBB-SNVBAGLBSA-O
MW368.28 g/mol
LogP3.65
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium (PubChem CID 9253614) has the molecular formula C18H21Cl2N2O2+ and a molecular weight of 368.28 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
PubChem CID9253614
Molecular FormulaC18H21Cl2N2O2+
Molecular Weight368.28 g/mol
Exact Mass367.10
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C18H20Cl2N2O2/c1-9-17(12(4)23)11(3)22-18(9)16(24)8-21-10(2)14-6-5-13(19)7-15(14)20/h5-7,10,21-22H,8H2,1-4H3/p+1/t10-/m1/s1
InChIKeySXUXYHMCBPUEBB-SNVBAGLBSA-O
XLogP3.65
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209211
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 8639913
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium
CID 2108111
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 3634245
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253909
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one
CID 18097371
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 17392328
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 9253961
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9254039
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 9389603
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2699776
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277347

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium (CID 9253614) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium is CC(=O)c1c(C)[nH]c(C(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium?
The InChIKey is SXUXYHMCBPUEBB-SNVBAGLBSA-O. The full InChI is InChI=1S/C18H20Cl2N2O2/c1-9-17(12(4)23)11(3)22-18(9)16(24)8-21-10(2)14-6-5-13(19)7-15(14)20/h5-7,10,21-22H,8H2,1-4H3/p+1/t10-/m1/s1.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium has a molecular weight of 368.28 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium is sourced from PubChem (CID 9253614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).