[2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C21H22IN3O3 — CID 5244661

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(C=C(C#N)C(=O)OCC(=O)Nc2ccc(I)cc2)c1C
InChIInChI=1S/C21H22IN3O3/c1-4-9-25-14(2)10-16(15(25)3)11-17(12-23)21(27)28-13-20(26)24-19-7-5-18(22)6-8-19/h5-8,10-11H,4,9,13H2,1-3H3,(H,24,26)
InChIKeyFFVKBCMYYNUFAO-UHFFFAOYSA-N
MW491.33 g/mol
LogP4.21
Rot. Bonds7

About [2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

[2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 5244661) has the molecular formula C21H22IN3O3 and a molecular weight of 491.33 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID5244661
Molecular FormulaC21H22IN3O3
Molecular Weight491.33 g/mol
Exact Mass491.07
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(C=C(C#N)C(=O)OCC(=O)Nc2ccc(I)cc2)c1C
InChIInChI=1S/C21H22IN3O3/c1-4-9-25-14(2)10-16(15(25)3)11-17(12-23)21(27)28-13-20(26)24-19-7-5-18(22)6-8-19/h5-8,10-11H,4,9,13H2,1-3H3,(H,24,26)
InChIKeyFFVKBCMYYNUFAO-UHFFFAOYSA-N
XLogP4.21
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4033084
[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 3902469
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 6183216
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 3441272
[2-oxo-2-(propylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546641
[2-(4-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898261
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819128
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898258
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2484705
[2-(4-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 42004496
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915396
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4009598

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 5244661) is [2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(C=C(C#N)C(=O)OCC(=O)Nc2ccc(I)cc2)c1C.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is FFVKBCMYYNUFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN3O3/c1-4-9-25-14(2)10-16(15(25)3)11-17(12-23)21(27)28-13-20(26)24-19-7-5-18(22)6-8-19/h5-8,10-11H,4,9,13H2,1-3H3,(H,24,26).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
[2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 491.33 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 5244661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).