3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione

C21H18ClN3O2 — CID 155526780

IUPAC3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCN1C(=O)C(NCc2cccc(Cl)c2)=C(c2cn(C)c3ccccc23)C1=O
InChIInChI=1S/C21H18ClN3O2/c1-24-12-16(15-8-3-4-9-17(15)24)18-19(21(27)25(2)20(18)26)23-11-13-6-5-7-14(22)10-13/h3-10,12,23H,11H2,1-2H3
InChIKeyBAEYGPLLOFMESU-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.33
Rot. Bonds4

About 3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione

3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 155526780) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID155526780
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCN1C(=O)C(NCc2cccc(Cl)c2)=C(c2cn(C)c3ccccc23)C1=O
InChIInChI=1S/C21H18ClN3O2/c1-24-12-16(15-8-3-4-9-17(15)24)18-19(21(27)25(2)20(18)26)23-11-13-6-5-7-14(22)10-13/h3-10,12,23H,11H2,1-2H3
InChIKeyBAEYGPLLOFMESU-UHFFFAOYSA-N
XLogP3.33
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 155526780) is 3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione is CN1C(=O)C(NCc2cccc(Cl)c2)=C(c2cn(C)c3ccccc23)C1=O.
What is the InChIKey of 3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is BAEYGPLLOFMESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-24-12-16(15-8-3-4-9-17(15)24)18-19(21(27)25(2)20(18)26)23-11-13-6-5-7-14(22)10-13/h3-10,12,23H,11H2,1-2H3.
What are the key properties of 3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 379.85 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylamino]-1-methyl-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 155526780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).