3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione

C26H19ClN2O2S — CID 110558539

IUPAC3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C26H19ClN2O2S/c27-19-10-12-20(13-11-19)32-24-23(17-6-2-1-3-7-17)25(30)29(26(24)31)15-14-18-16-28-22-9-5-4-8-21(18)22/h1-13,16,28H,14-15H2
InChIKeyBKKLDPLARMGJEZ-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.94
Rot. Bonds6

About 3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110558539) has the molecular formula C26H19ClN2O2S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
PubChem CID110558539
Molecular FormulaC26H19ClN2O2S
Molecular Weight458.97 g/mol
Exact Mass458.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C26H19ClN2O2S/c27-19-10-12-20(13-11-19)32-24-23(17-6-2-1-3-7-17)25(30)29(26(24)31)15-14-18-16-28-22-9-5-4-8-21(18)22/h1-13,16,28H,14-15H2
InChIKeyBKKLDPLARMGJEZ-UHFFFAOYSA-N
XLogP5.94
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543224
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110559442
3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559547
3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555711
1-[2-(1H-indol-3-yl)ethyl]-3-morpholin-4-yl-4-phenylpyrrole-2,5-dione
CID 110558522
3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110543043
3-(2-hydroxyethylsulfanyl)-1-[2-(1H-indol-3-yl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552145
3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569929
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571672
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
CID 110543024
2-[2-(1H-indol-3-yl)ethyl]-5-methylisoindole-1,3-dione
CID 1204633

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione (CID 110558539) is 3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione is O=C1C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is BKKLDPLARMGJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O2S/c27-19-10-12-20(13-11-19)32-24-23(17-6-2-1-3-7-17)25(30)29(26(24)31)15-14-18-16-28-22-9-5-4-8-21(18)22/h1-13,16,28H,14-15H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 458.97 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110558539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).