methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate

C26H20N2O5 — CID 102412348

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@]1(c2ccccc2)C(=O)Nc2ccccc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H20N2O5/c1-33-24(31)21(28-22(29)17-11-5-6-12-18(17)23(28)30)15-26(16-9-3-2-4-10-16)19-13-7-8-14-20(19)27-25(26)32/h2-14,21H,15H2,1H3,(H,27,32)/t21-,26+/m0/s1
InChIKeyKNQJTQDGZRZEAD-HFZDXXHNSA-N
MW440.46 g/mol
LogP3.15
Rot. Bonds5

About methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate (PubChem CID 102412348) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate
PubChem CID102412348
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@]1(c2ccccc2)C(=O)Nc2ccccc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H20N2O5/c1-33-24(31)21(28-22(29)17-11-5-6-12-18(17)23(28)30)15-26(16-9-3-2-4-10-16)19-13-7-8-14-20(19)27-25(26)32/h2-14,21H,15H2,1H3,(H,27,32)/t21-,26+/m0/s1
InChIKeyKNQJTQDGZRZEAD-HFZDXXHNSA-N
XLogP3.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-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

(2R)-2-acetamido-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]propanoic acid
CID 135020301
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-phenyl-1H-indol-2-one
CID 102053540
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate (CID 102412348) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate is COC(=O)[C@H](C[C@]1(c2ccccc2)C(=O)Nc2ccccc21)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate?
The InChIKey is KNQJTQDGZRZEAD-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H20N2O5/c1-33-24(31)21(28-22(29)17-11-5-6-12-18(17)23(28)30)15-26(16-9-3-2-4-10-16)19-13-7-8-14-20(19)27-25(26)32/h2-14,21H,15H2,1H3,(H,27,32)/t21-,26+/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate has a molecular weight of 440.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(3R)-2-oxo-3-phenyl-1H-indol-3-yl]propanoate is sourced from PubChem (CID 102412348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).