methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H21N2O3+ — CID 8828237

IUPACmethyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[n+]2cccc(C)c2C)c1C
InChIInChI=1S/C17H20N2O3/c1-10-7-6-8-19(13(10)4)9-14(20)16-11(2)15(12(3)18-16)17(21)22-5/h6-8H,9H2,1-5H3/p+1
InChIKeyQCHKAZYKSQPAIE-UHFFFAOYSA-O
MW301.37 g/mol
LogP2.21
Rot. Bonds4

About methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8828237) has the molecular formula C17H21N2O3+ and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8828237
Molecular FormulaC17H21N2O3+
Molecular Weight301.37 g/mol
Exact Mass301.15
IUPAC Namemethyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[n+]2cccc(C)c2C)c1C
InChIInChI=1S/C17H20N2O3/c1-10-7-6-8-19(13(10)4)9-14(20)16-11(2)15(12(3)18-16)17(21)22-5/h6-8H,9H2,1-5H3/p+1
InChIKeyQCHKAZYKSQPAIE-UHFFFAOYSA-O
XLogP2.21
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 112776859
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 2,4-dimethyl-5-[2-[3-(2-methylphenoxy)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 30026362
(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 8907689
2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17393467
methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26218062
benzyl-ethyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
CID 8533516
methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30157504
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
methyl 2,4-dimethyl-5-[(3-methyl-2-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 18106984
methyl 2,4-dimethyl-5-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 9392196
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8828237) is methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C[n+]2cccc(C)c2C)c1C.
What is the InChIKey of methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QCHKAZYKSQPAIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N2O3/c1-10-7-6-8-19(13(10)4)9-14(20)16-11(2)15(12(3)18-16)17(21)22-5/h6-8H,9H2,1-5H3/p+1.
What are the key properties of methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8828237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).