3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione

C23H22N2O3S — CID 110555711

IUPAC3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(OC)cc2)C(=O)N(CCc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C23H22N2O3S/c1-3-29-21-20(15-8-10-17(28-2)11-9-15)22(26)25(23(21)27)13-12-16-14-24-19-7-5-4-6-18(16)19/h4-11,14,24H,3,12-13H2,1-2H3
InChIKeyJKOHCAZYEPLEJK-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.25
Rot. Bonds7

About 3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione

3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110555711) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110555711
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(OC)cc2)C(=O)N(CCc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C23H22N2O3S/c1-3-29-21-20(15-8-10-17(28-2)11-9-15)22(26)25(23(21)27)13-12-16-14-24-19-7-5-4-6-18(16)19/h4-11,14,24H,3,12-13H2,1-2H3
InChIKeyJKOHCAZYEPLEJK-UHFFFAOYSA-N
XLogP4.25
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110555707
3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110569221
3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558539
3-ethylsulfanyl-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110555883
3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558563
3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571672
3-ethylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110558839
3-(2-hydroxyethylsulfanyl)-1-[2-(1H-indol-3-yl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552145
2-[2-(1H-indol-3-yl)ethyl]-5-methylisoindole-1,3-dione
CID 1204633
3-ethylsulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559548
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
CID 110543024

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110555711) is 3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is CCSC1=C(c2ccc(OC)cc2)C(=O)N(CCc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of 3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is JKOHCAZYEPLEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-3-29-21-20(15-8-10-17(28-2)11-9-15)22(26)25(23(21)27)13-12-16-14-24-19-7-5-4-6-18(16)19/h4-11,14,24H,3,12-13H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 406.51 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110555711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).