methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate

C25H24N2O5 — CID 102530966

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate
SMILESCOC(=O)C(CC1C(=O)Nc2cccc(CC=C(C)C)c21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H24N2O5/c1-14(2)11-12-15-7-6-10-19-21(15)18(22(28)26-19)13-20(25(31)32-3)27-23(29)16-8-4-5-9-17(16)24(27)30/h4-11,18,20H,12-13H2,1-3H3,(H,26,28)
InChIKeyCFNJGVBJPXPSSP-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.46
Rot. Bonds6

About methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate

methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate (PubChem CID 102530966) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate
PubChem CID102530966
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate
SMILESCOC(=O)C(CC1C(=O)Nc2cccc(CC=C(C)C)c21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H24N2O5/c1-14(2)11-12-15-7-6-10-19-21(15)18(22(28)26-19)13-20(25(31)32-3)27-23(29)16-8-4-5-9-17(16)24(27)30/h4-11,18,20H,12-13H2,1-3H3,(H,26,28)
InChIKeyCFNJGVBJPXPSSP-UHFFFAOYSA-N
XLogP3.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate
CID 102412348
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate
CID 54490539
methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate
CID 102466667

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate (CID 102530966) is methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate is COC(=O)C(CC1C(=O)Nc2cccc(CC=C(C)C)c21)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate?
The InChIKey is CFNJGVBJPXPSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-14(2)11-12-15-7-6-10-19-21(15)18(22(28)26-19)13-20(25(31)32-3)27-23(29)16-8-4-5-9-17(16)24(27)30/h4-11,18,20H,12-13H2,1-3H3,(H,26,28).
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate?
methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate has a molecular weight of 432.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)-3-[4-(3-methylbut-2-enyl)-2-oxo-1,3-dihydroindol-3-yl]propanoate is sourced from PubChem (CID 102530966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).