3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione

C27H21FN2O2S — CID 110543043

IUPAC3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione
SMILESCn1cc(CCN2C(=O)C(Sc3ccccc3)=C(c3ccc(F)cc3)C2=O)c2ccccc21
InChIInChI=1S/C27H21FN2O2S/c1-29-17-19(22-9-5-6-10-23(22)29)15-16-30-26(31)24(18-11-13-20(28)14-12-18)25(27(30)32)33-21-7-3-2-4-8-21/h2-14,17H,15-16H2,1H3
InChIKeyCTIPAEXMZXYRFY-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.43
Rot. Bonds6

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

3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110543043) has the molecular formula C27H21FN2O2S and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110543043
Molecular FormulaC27H21FN2O2S
Molecular Weight456.54 g/mol
Exact Mass456.13
IUPAC Name3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione
SMILESCn1cc(CCN2C(=O)C(Sc3ccccc3)=C(c3ccc(F)cc3)C2=O)c2ccccc21
InChIInChI=1S/C27H21FN2O2S/c1-29-17-19(22-9-5-6-10-23(22)29)15-16-30-26(31)24(18-11-13-20(28)14-12-18)25(27(30)32)33-21-7-3-2-4-8-21/h2-14,17H,15-16H2,1H3
InChIKeyCTIPAEXMZXYRFY-UHFFFAOYSA-N
XLogP5.43
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.43
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-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558563
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571860
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110543041
3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543224
3-(4-chlorophenyl)-4-hydroxy-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110581819
3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110544438
3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558539
3-[2-hydroxyethyl(methyl)amino]-1-[2-(1-methylindol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571697
3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543517
3-chloro-1-[2-(1-methylindol-3-yl)ethyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582482
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558554
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110583659

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione (CID 110543043) is 3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione is Cn1cc(CCN2C(=O)C(Sc3ccccc3)=C(c3ccc(F)cc3)C2=O)c2ccccc21.
What is the InChIKey of 3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is CTIPAEXMZXYRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O2S/c1-29-17-19(22-9-5-6-10-23(22)29)15-16-30-26(31)24(18-11-13-20(28)14-12-18)25(27(30)32)33-21-7-3-2-4-8-21/h2-14,17H,15-16H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione?
3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 456.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110543043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).