[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C21H24ClNO4 — CID 7209211

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)c1C
InChIInChI=1S/C21H24ClNO4/c1-11(2)18(15-6-8-16(22)9-7-15)21(26)27-10-17(25)20-12(3)19(14(5)24)13(4)23-20/h6-9,11,18,23H,10H2,1-5H3/t18-/m0/s1
InChIKeyXMJWYXALHRRGTH-SFHVURJKSA-N
MW389.88 g/mol
LogP4.65
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7209211) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7209211
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)c1C
InChIInChI=1S/C21H24ClNO4/c1-11(2)18(15-6-8-16(22)9-7-15)21(26)27-10-17(25)20-12(3)19(14(5)24)13(4)23-20/h6-9,11,18,23H,10H2,1-5H3/t18-/m0/s1
InChIKeyXMJWYXALHRRGTH-SFHVURJKSA-N
XLogP4.65
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate with MolForge

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2699723
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772273
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840810
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 51580711
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 3634245
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209208
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191612
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818774
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277347
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
CID 9334915
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253614
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2699776

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7209211) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is XMJWYXALHRRGTH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-11(2)18(15-6-8-16(22)9-7-15)21(26)27-10-17(25)20-12(3)19(14(5)24)13(4)23-20/h6-9,11,18,23H,10H2,1-5H3/t18-/m0/s1.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 389.88 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7209211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).