[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

C22H22N2O3 — CID 40625537

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)c1C
InChIInChI=1S/C22H22N2O3/c1-4-24-15(2)13-19(16(24)3)21(25)14-27-22(26)12-11-18-10-9-17-7-5-6-8-20(17)23-18/h5-13H,4,14H2,1-3H3/b12-11+
InChIKeyJXOVIPGQNPYWKN-VAWYXSNFSA-N
MW362.43 g/mol
LogP4.11
Rot. Bonds6

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 40625537) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID40625537
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)c1C
InChIInChI=1S/C22H22N2O3/c1-4-24-15(2)13-19(16(24)3)21(25)14-27-22(26)12-11-18-10-9-17-7-5-6-8-20(17)23-18/h5-13H,4,14H2,1-3H3/b12-11+
InChIKeyJXOVIPGQNPYWKN-VAWYXSNFSA-N
XLogP4.11
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795855
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate
CID 2649802
[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795843
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861347
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 7890532
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726256
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326296
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848297
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848437
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 43026274
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607963

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 40625537) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is CCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is JXOVIPGQNPYWKN-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-4-24-15(2)13-19(16(24)3)21(25)14-27-22(26)12-11-18-10-9-17-7-5-6-8-20(17)23-18/h5-13H,4,14H2,1-3H3/b12-11+.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 362.43 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 40625537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).