methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C20H23ClN2O4 — CID 134004695

IUPACmethyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)N(C)C(C)c2ccc(Cl)cc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C20H23ClN2O4/c1-11-18(20(26)27-5)16(22-19(11)13(3)24)10-17(25)23(4)12(2)14-6-8-15(21)9-7-14/h6-9,12,22H,10H2,1-5H3
InChIKeyIBNBYROUONPLHM-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.73
Rot. Bonds6

About methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 134004695) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID134004695
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Namemethyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)N(C)C(C)c2ccc(Cl)cc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C20H23ClN2O4/c1-11-18(20(26)27-5)16(22-19(11)13(3)24)10-17(25)23(4)12(2)14-6-8-15(21)9-7-14/h6-9,12,22H,10H2,1-5H3
InChIKeyIBNBYROUONPLHM-UHFFFAOYSA-N
XLogP3.73
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-acetyl-2-[2-[1-(2-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 86926289
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CID 60621816
methyl 5-acetyl-4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 51265343
methyl 5-acetyl-2-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17445737
methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 55407204
methyl 5-acetyl-2-[2-[cyclopentyl(ethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 134060939
methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55492124
methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46513083
methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55407420
methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17476308
N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylbutanamide
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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 134004695) is methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)N(C)C(C)c2ccc(Cl)cc2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is IBNBYROUONPLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-11-18(20(26)27-5)16(22-19(11)13(3)24)10-17(25)23(4)12(2)14-6-8-15(21)9-7-14/h6-9,12,22H,10H2,1-5H3.
What are the key properties of methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 390.87 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 134004695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).