1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide

C21H20N2O3 — CID 9226822

IUPAC1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3cccc(C(C)C)c3)cc2C1=O
InChIInChI=1S/C21H20N2O3/c1-4-10-23-20(25)17-9-8-15(12-18(17)21(23)26)19(24)22-16-7-5-6-14(11-16)13(2)3/h4-9,11-13H,1,10H2,2-3H3,(H,22,24)
InChIKeyQUPGEBUKROLVIS-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.84
Rot. Bonds5

About 1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide

1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 9226822) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide
PubChem CID9226822
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3cccc(C(C)C)c3)cc2C1=O
InChIInChI=1S/C21H20N2O3/c1-4-10-23-20(25)17-9-8-15(12-18(17)21(23)26)19(24)22-16-7-5-6-14(11-16)13(2)3/h4-9,11-13H,1,10H2,2-3H3,(H,22,24)
InChIKeyQUPGEBUKROLVIS-UHFFFAOYSA-N
XLogP3.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825553
N-dibenzofuran-2-yl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 16552295
N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9186841
(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 41178976
(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16548295
N-(2,4-dimethylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825497
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359835
N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9426235
N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9095875
2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide
CID 3948972
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738647

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of 1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide (CID 9226822) is 1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for 1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for 1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)Nc3cccc(C(C)C)c3)cc2C1=O.
What is the InChIKey of 1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is QUPGEBUKROLVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-4-10-23-20(25)17-9-8-15(12-18(17)21(23)26)19(24)22-16-7-5-6-14(11-16)13(2)3/h4-9,11-13H,1,10H2,2-3H3,(H,22,24).
What are the key properties of 1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide?
1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 9226822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).