methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate

C23H24ClN3O4 — CID 22522106

IUPACmethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccco2)n1CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H24ClN3O4/c1-16-5-6-17(24)14-20(16)25-9-11-26(12-10-25)22(28)15-27-18(21-4-3-13-31-21)7-8-19(27)23(29)30-2/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyAIKXGGSHQBUKJI-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.85
Rot. Bonds5

About methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate

methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate (PubChem CID 22522106) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate
PubChem CID22522106
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Namemethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccco2)n1CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H24ClN3O4/c1-16-5-6-17(24)14-20(16)25-9-11-26(12-10-25)22(28)15-27-18(21-4-3-13-31-21)7-8-19(27)23(29)30-2/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyAIKXGGSHQBUKJI-UHFFFAOYSA-N
XLogP3.85
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate (CID 22522106) is methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate is COC(=O)c1ccc(-c2ccco2)n1CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate?
The InChIKey is AIKXGGSHQBUKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-16-5-6-17(24)14-20(16)25-9-11-26(12-10-25)22(28)15-27-18(21-4-3-13-31-21)7-8-19(27)23(29)30-2/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate?
methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate has a molecular weight of 441.92 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 22522106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).