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

C30H27N3O5 — CID 23803639

IUPACmethyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C30H27N3O5/c1-19-7-9-20(10-8-19)28(35)32(16-15-22-18-31-25-6-4-3-5-24(22)25)26-17-27(34)33(29(26)36)23-13-11-21(12-14-23)30(37)38-2/h3-14,18,26,31H,15-17H2,1-2H3
InChIKeyFFVYUPAXIKMDSH-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.28
Rot. Bonds7

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

methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23803639) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23803639
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Namemethyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C30H27N3O5/c1-19-7-9-20(10-8-19)28(35)32(16-15-22-18-31-25-6-4-3-5-24(22)25)26-17-27(34)33(29(26)36)23-13-11-21(12-14-23)30(37)38-2/h3-14,18,26,31H,15-17H2,1-2H3
InChIKeyFFVYUPAXIKMDSH-UHFFFAOYSA-N
XLogP4.28
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23803639) is methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is FFVYUPAXIKMDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-19-7-9-20(10-8-19)28(35)32(16-15-22-18-31-25-6-4-3-5-24(22)25)26-17-27(34)33(29(26)36)23-13-11-21(12-14-23)30(37)38-2/h3-14,18,26,31H,15-17H2,1-2H3.
What are the key properties of methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 509.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23803639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).