methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate

C28H23FN2O4 — CID 67531023

IUPACmethyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(C3(Cc4ccc(F)cc4)CC(=O)N(Cc4ccccc4)C3=O)cc12
InChIInChI=1S/C28H23FN2O4/c1-35-26(33)23-16-30-24-12-9-20(13-22(23)24)28(14-18-7-10-21(29)11-8-18)15-25(32)31(27(28)34)17-19-5-3-2-4-6-19/h2-13,16,30H,14-15,17H2,1H3
InChIKeyQVGVLDVQUIFFHH-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.53
Rot. Bonds6

About methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate

methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate (PubChem CID 67531023) has the molecular formula C28H23FN2O4 and a molecular weight of 470.50 g/mol. Its IUPAC name is methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate
PubChem CID67531023
Molecular FormulaC28H23FN2O4
Molecular Weight470.50 g/mol
Exact Mass470.16
IUPAC Namemethyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(C3(Cc4ccc(F)cc4)CC(=O)N(Cc4ccccc4)C3=O)cc12
InChIInChI=1S/C28H23FN2O4/c1-35-26(33)23-16-30-24-12-9-20(13-22(23)24)28(14-18-7-10-21(29)11-8-18)15-25(32)31(27(28)34)17-19-5-3-2-4-6-19/h2-13,16,30H,14-15,17H2,1H3
InChIKeyQVGVLDVQUIFFHH-UHFFFAOYSA-N
XLogP4.53
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate (CID 67531023) is methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2ccc(C3(Cc4ccc(F)cc4)CC(=O)N(Cc4ccccc4)C3=O)cc12.
What is the InChIKey of methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate?
The InChIKey is QVGVLDVQUIFFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O4/c1-35-26(33)23-16-30-24-12-9-20(13-22(23)24)28(14-18-7-10-21(29)11-8-18)15-25(32)31(27(28)34)17-19-5-3-2-4-6-19/h2-13,16,30H,14-15,17H2,1H3.
What are the key properties of methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate?
methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate has a molecular weight of 470.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate is sourced from PubChem (CID 67531023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).