[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate

C23H24N2O5 — CID 5144951

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)C=Cc2cc3ccccc3[nH]c2=O)c1C
InChIInChI=1S/C23H24N2O5/c1-15-12-19(16(2)25(15)10-11-29-3)21(26)14-30-22(27)9-8-18-13-17-6-4-5-7-20(17)24-23(18)28/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,28)
InChIKeyTXKQUMUVIAAFQU-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.03
Rot. Bonds8

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate (PubChem CID 5144951) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate
PubChem CID5144951
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)C=Cc2cc3ccccc3[nH]c2=O)c1C
InChIInChI=1S/C23H24N2O5/c1-15-12-19(16(2)25(15)10-11-29-3)21(26)14-30-22(27)9-8-18-13-17-6-4-5-7-20(17)24-23(18)28/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,28)
InChIKeyTXKQUMUVIAAFQU-UHFFFAOYSA-N
XLogP3.03
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.03
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

methyl 3-[2,5-dimethyl-3-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]pyrrol-1-yl]propanoate
CID 7850377
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2121293
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55310208
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3361666
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-1-yloxyethanone
CID 7850936
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861347
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326147
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55703986
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587391
2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8828825
methyl 3-[3-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7861604
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40625537

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate (CID 5144951) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate is COCCn1c(C)cc(C(=O)COC(=O)C=Cc2cc3ccccc3[nH]c2=O)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate?
The InChIKey is TXKQUMUVIAAFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-15-12-19(16(2)25(15)10-11-29-3)21(26)14-30-22(27)9-8-18-13-17-6-4-5-7-20(17)24-23(18)28/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,28).
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate has a molecular weight of 408.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate is sourced from PubChem (CID 5144951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).