1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione

C28H23ClFN3O2 — CID 66501725

About 1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione

1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (PubChem CID 66501725) has the molecular formula C28H23ClFN3O2 and a molecular weight of 487.96 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
• PubChem CID: 66501725
• Molecular Formula: C28H23ClFN3O2
• Molecular Weight: 487.96 g/mol
• Exact Mass: 487.15
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
• SMILES: CC1c2[nH]c3ccccc3c2C(c2ccccc2)CN1C1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O
• InChI: InChI=1S/C28H23ClFN3O2/c1-16-27-26(19-9-5-6-10-23(19)31-27)20(17-7-3-2-4-8-17)15-32(16)24-14-25(34)33(28(24)35)18-11-12-22(30)21(29)13-18/h2-13,16,20,24,31H,14-15H2,1H3
• InChIKey: CDUXMGVMXLOFMM-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.96
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (CID 66501725) is 1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is CC1c2[nH]c3ccccc3c2C(c2ccccc2)CN1C1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?

The InChIKey is CDUXMGVMXLOFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O2/c1-16-27-26(19-9-5-6-10-23(19)31-27)20(17-7-3-2-4-8-17)15-32(16)24-14-25(34)33(28(24)35)18-11-12-22(30)21(29)13-18/h2-13,16,20,24,31H,14-15H2,1H3.

What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?

1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione has a molecular weight of 487.96 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 66501725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).