3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione

C23H22N2O2S — CID 110558563

IUPAC3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
SMILESCCSC1=C(c2ccccc2)C(=O)N(CCc2cn(C)c3ccccc23)C1=O
InChIInChI=1S/C23H22N2O2S/c1-3-28-21-20(16-9-5-4-6-10-16)22(26)25(23(21)27)14-13-17-15-24(2)19-12-8-7-11-18(17)19/h4-12,15H,3,13-14H2,1-2H3
InChIKeyPXVUVDJBFLONQL-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.25
Rot. Bonds6

About 3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione

3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110558563) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
PubChem CID110558563
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
SMILESCCSC1=C(c2ccccc2)C(=O)N(CCc2cn(C)c3ccccc23)C1=O
InChIInChI=1S/C23H22N2O2S/c1-3-28-21-20(16-9-5-4-6-10-16)22(26)25(23(21)27)14-13-17-15-24(2)19-12-8-7-11-18(17)19/h4-12,15H,3,13-14H2,1-2H3
InChIKeyPXVUVDJBFLONQL-UHFFFAOYSA-N
XLogP4.25
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110543043
3-ethylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110558839
3-(4-chlorophenyl)-4-hydroxy-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110581819
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558554
3-ethylsulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559548
3-[2-hydroxyethyl(methyl)amino]-1-[2-(1-methylindol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571697
3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555711
3-chloro-1-[2-(1-methylindol-3-yl)ethyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582482
3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione
CID 110560073
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110543041
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110583659
3-chloro-4-(2,4-dimethylphenyl)-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110584827

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione (CID 110558563) is 3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione is CCSC1=C(c2ccccc2)C(=O)N(CCc2cn(C)c3ccccc23)C1=O.
What is the InChIKey of 3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is PXVUVDJBFLONQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-3-28-21-20(16-9-5-4-6-10-16)22(26)25(23(21)27)14-13-17-15-24(2)19-12-8-7-11-18(17)19/h4-12,15H,3,13-14H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione?
3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 390.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110558563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).