ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate

C23H30N3O5+ — CID 7616296

IUPACethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CC[NH+](CCO)CC2)c1-c1ccc(C)cc1
InChIInChI=1S/C23H29N3O5/c1-4-31-23(30)18-16(3)24-20(19(18)17-7-5-15(2)6-8-17)21(28)22(29)26-11-9-25(10-12-26)13-14-27/h5-8,24,27H,4,9-14H2,1-3H3/p+1
InChIKeyXOTZDAKOCNVUOA-UHFFFAOYSA-O
MW428.51 g/mol
LogP0.38
Rot. Bonds7

About ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate

ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 7616296) has the molecular formula C23H30N3O5+ and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID7616296
Molecular FormulaC23H30N3O5+
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Nameethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CC[NH+](CCO)CC2)c1-c1ccc(C)cc1
InChIInChI=1S/C23H29N3O5/c1-4-31-23(30)18-16(3)24-20(19(18)17-7-5-15(2)6-8-17)21(28)22(29)26-11-9-25(10-12-26)13-14-27/h5-8,24,27H,4,9-14H2,1-3H3/p+1
InChIKeyXOTZDAKOCNVUOA-UHFFFAOYSA-O
XLogP0.38
TPSA104.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616300
ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616132
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616418
ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616407
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616316
ethyl 5-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616284
ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616282
ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616256
ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 30773676
ethyl 5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616636
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616658
ethyl 2-methyl-5-[2-(2-methylanilino)-2-oxoacetyl]-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616366

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate (CID 7616296) is ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CC[NH+](CCO)CC2)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is XOTZDAKOCNVUOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O5/c1-4-31-23(30)18-16(3)24-20(19(18)17-7-5-15(2)6-8-17)21(28)22(29)26-11-9-25(10-12-26)13-14-27/h5-8,24,27H,4,9-14H2,1-3H3/p+1.
What are the key properties of ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).