methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

C27H22N2O6 — CID 123401369

IUPACmethyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)c3ccco3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H22N2O6/c1-34-27(33)17-10-8-16(9-11-17)23-22(24(30)21-7-4-14-35-21)25(31)26(32)29(23)13-12-18-15-28-20-6-3-2-5-19(18)20/h2-11,14-15,22-23,28H,12-13H2,1H3
InChIKeyOOHZAPCSROOGFH-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.74
Rot. Bonds7

About methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 123401369) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID123401369
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Namemethyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)c3ccco3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H22N2O6/c1-34-27(33)17-10-8-16(9-11-17)23-22(24(30)21-7-4-14-35-21)25(31)26(32)29(23)13-12-18-15-28-20-6-3-2-5-19(18)20/h2-11,14-15,22-23,28H,12-13H2,1H3
InChIKeyOOHZAPCSROOGFH-UHFFFAOYSA-N
XLogP3.74
TPSA109.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 123998211
methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 90036123
methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate
CID 123173786
methyl 4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 17038288
methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1496621
methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1496536
4-acetyl-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 4753251
(4E)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 6239378
5-(4-fluorophenyl)-4-(furan-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4747622
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108608098
methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate
CID 176910375
3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 101020470

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 123401369) is methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)c3ccco3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is OOHZAPCSROOGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-34-27(33)17-10-8-16(9-11-17)23-22(24(30)21-7-4-14-35-21)25(31)26(32)29(23)13-12-18-15-28-20-6-3-2-5-19(18)20/h2-11,14-15,22-23,28H,12-13H2,1H3.
What are the key properties of methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 470.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 123401369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).