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

C30H26N2O5 — CID 123998211

IUPACmethyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)c3cccc(C)c3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H26N2O5/c1-18-6-5-7-21(16-18)27(33)25-26(19-10-12-20(13-11-19)30(36)37-2)32(29(35)28(25)34)15-14-22-17-31-24-9-4-3-8-23(22)24/h3-13,16-17,25-26,31H,14-15H2,1-2H3
InChIKeyWWFBPCMKDDNVJM-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.46
Rot. Bonds7

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

methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 123998211) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID123998211
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Namemethyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)c3cccc(C)c3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H26N2O5/c1-18-6-5-7-21(16-18)27(33)25-26(19-10-12-20(13-11-19)30(36)37-2)32(29(35)28(25)34)15-14-22-17-31-24-9-4-3-8-23(22)24/h3-13,16-17,25-26,31H,14-15H2,1-2H3
InChIKeyWWFBPCMKDDNVJM-UHFFFAOYSA-N
XLogP4.46
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 123401369
methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 90036123
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
methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate
CID 123173786
4-acetyl-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 4753251
methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate
CID 176910375
[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate
CID 118231522
N-[2-(1H-indol-3-yl)ethyl]-N,3-dimethylbenzamide
CID 11493048
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3611622
4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4126723

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 123998211) is methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)c3cccc(C)c3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is WWFBPCMKDDNVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-18-6-5-7-21(16-18)27(33)25-26(19-10-12-20(13-11-19)30(36)37-2)32(29(35)28(25)34)15-14-22-17-31-24-9-4-3-8-23(22)24/h3-13,16-17,25-26,31H,14-15H2,1-2H3.
What are the key properties of methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 494.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 123998211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).