2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione

C24H24N2O6S — CID 11677119

IUPAC2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(-n4cccc4)c3C2=O)ccc1OC
InChIInChI=1S/C24H24N2O6S/c1-4-32-21-14-16(10-11-20(21)31-2)19(15-33(3,29)30)26-23(27)17-8-7-9-18(22(17)24(26)28)25-12-5-6-13-25/h5-14,19H,4,15H2,1-3H3
InChIKeyFXSJRFSDOVESKN-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.27
Rot. Bonds8

About 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione

2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione (PubChem CID 11677119) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione
PubChem CID11677119
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(-n4cccc4)c3C2=O)ccc1OC
InChIInChI=1S/C24H24N2O6S/c1-4-32-21-14-16(10-11-20(21)31-2)19(15-33(3,29)30)26-23(27)17-8-7-9-18(22(17)24(26)28)25-12-5-6-13-25/h5-14,19H,4,15H2,1-3H3
InChIKeyFXSJRFSDOVESKN-UHFFFAOYSA-N
XLogP3.27
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione?
The IUPAC name of 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione (CID 11677119) is 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione?
The canonical SMILES for 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(-n4cccc4)c3C2=O)ccc1OC.
What is the InChIKey of 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione?
The InChIKey is FXSJRFSDOVESKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-4-32-21-14-16(10-11-20(21)31-2)19(15-33(3,29)30)26-23(27)17-8-7-9-18(22(17)24(26)28)25-12-5-6-13-25/h5-14,19H,4,15H2,1-3H3.
What are the key properties of 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione?
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione has a molecular weight of 468.53 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-pyrrol-1-ylisoindole-1,3-dione is sourced from PubChem (CID 11677119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).