dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate

C17H18N2O4 — CID 168570409

IUPACdimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C)ccc1-n1cccc1)C(=O)OC
InChIInChI=1S/C17H18N2O4/c1-12-6-7-15(19-8-4-5-9-19)13(10-12)18-14(17(21)23-3)11-16(20)22-2/h4-11,18H,1-3H3/b14-11+
InChIKeyYLCWNOWPDXTSFC-SDNWHVSQSA-N
MW314.34 g/mol
LogP2.43
Rot. Bonds5

About dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate

dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate (PubChem CID 168570409) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate
PubChem CID168570409
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namedimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C)ccc1-n1cccc1)C(=O)OC
InChIInChI=1S/C17H18N2O4/c1-12-6-7-15(19-8-4-5-9-19)13(10-12)18-14(17(21)23-3)11-16(20)22-2/h4-11,18H,1-3H3/b14-11+
InChIKeyYLCWNOWPDXTSFC-SDNWHVSQSA-N
XLogP2.43
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate
CID 168570113
dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate
CID 168569250
dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate
CID 168566903
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195
dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168569316
dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168569731
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
CID 168570363

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate (CID 168570409) is dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(C)ccc1-n1cccc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate?
The InChIKey is YLCWNOWPDXTSFC-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-6-7-15(19-8-4-5-9-19)13(10-12)18-14(17(21)23-3)11-16(20)22-2/h4-11,18H,1-3H3/b14-11+.
What are the key properties of dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate?
dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate has a molecular weight of 314.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate is sourced from PubChem (CID 168570409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).