benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate

C32H29FN2O4 — CID 66677892

IUPACbenzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)cc(CCCN2C(=O)c3ccccc3C2=O)n1CCc1ccc(F)cc1
InChIInChI=1S/C32H29FN2O4/c1-22-29(32(38)39-21-24-8-3-2-4-9-24)20-26(34(22)19-17-23-13-15-25(33)16-14-23)10-7-18-35-30(36)27-11-5-6-12-28(27)31(35)37/h2-6,8-9,11-16,20H,7,10,17-19,21H2,1H3
InChIKeyXMHOUWFSSQRSFE-UHFFFAOYSA-N
MW524.59 g/mol
LogP5.76
Rot. Bonds10

About benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate

benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate (PubChem CID 66677892) has the molecular formula C32H29FN2O4 and a molecular weight of 524.59 g/mol. Its IUPAC name is benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate
PubChem CID66677892
Molecular FormulaC32H29FN2O4
Molecular Weight524.59 g/mol
Exact Mass524.21
IUPAC Namebenzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)cc(CCCN2C(=O)c3ccccc3C2=O)n1CCc1ccc(F)cc1
InChIInChI=1S/C32H29FN2O4/c1-22-29(32(38)39-21-24-8-3-2-4-9-24)20-26(34(22)19-17-23-13-15-25(33)16-14-23)10-7-18-35-30(36)27-11-5-6-12-28(27)31(35)37/h2-6,8-9,11-16,20H,7,10,17-19,21H2,1H3
InChIKeyXMHOUWFSSQRSFE-UHFFFAOYSA-N
XLogP5.76
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate 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

ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807
(1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 15953022
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate
CID 118436771
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate
CID 2092968
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-ethyl-3-methylquinoline-4-carboxylate
CID 2122711
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 2535551
ethyl 2-methyl-1-{3-[methyl(4-methylphenyl)carbamoyl]phenyl}-5-phenyl-1H-pyrrole-3-carboxylate
CID 3608246
Ethyl 1-{3-[(3-fluorophenyl)carbamoyl]phenyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 3629240
ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 5308451
Ethyl 1-{[(2-fluorophenyl)carbamoyl]methyl}-2-methyl-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 16010358
Ethyl 1-[2-(benzylcarbamoyl)ethyl]-2-methyl-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 16010394
Ethyl 1-[2-(cyclohexylcarbamoyl)ethyl]-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 16034373

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate?
The IUPAC name of benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate (CID 66677892) is benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate?
The canonical SMILES for benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate is Cc1c(C(=O)OCc2ccccc2)cc(CCCN2C(=O)c3ccccc3C2=O)n1CCc1ccc(F)cc1.
What is the InChIKey of benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate?
The InChIKey is XMHOUWFSSQRSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O4/c1-22-29(32(38)39-21-24-8-3-2-4-9-24)20-26(34(22)19-17-23-13-15-25(33)16-14-23)10-7-18-35-30(36)27-11-5-6-12-28(27)31(35)37/h2-6,8-9,11-16,20H,7,10,17-19,21H2,1H3.
What are the key properties of benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate?
benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate has a molecular weight of 524.59 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 66677892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).