3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione

C20H16N2O4S — CID 5327704

IUPAC3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C20H16N2O4S/c1-22-11-15(14-5-3-4-6-16(14)22)18-17(19(23)21-20(18)24)12-7-9-13(10-8-12)27(2,25)26/h3-11H,1-2H3,(H,21,23,24)
InChIKeyQOBKEONCLBCUMN-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.15
Rot. Bonds3

About 3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione

3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione (PubChem CID 5327704) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione
PubChem CID5327704
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C20H16N2O4S/c1-22-11-15(14-5-3-4-6-16(14)22)18-17(19(23)21-20(18)24)12-7-9-13(10-8-12)27(2,25)26/h3-11H,1-2H3,(H,21,23,24)
InChIKeyQOBKEONCLBCUMN-UHFFFAOYSA-N
XLogP2.15
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione (CID 5327704) is 3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione is Cn1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione?
The InChIKey is QOBKEONCLBCUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-22-11-15(14-5-3-4-6-16(14)22)18-17(19(23)21-20(18)24)12-7-9-13(10-8-12)27(2,25)26/h3-11H,1-2H3,(H,21,23,24).
What are the key properties of 3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione?
3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione has a molecular weight of 380.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-4-(4-methylsulfonylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 5327704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).