N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide

C23H24FN5O3S2 — CID 50752531

About N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide

N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide (PubChem CID 50752531) has the molecular formula C23H24FN5O3S2 and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide
• PubChem CID: 50752531
• Molecular Formula: C23H24FN5O3S2
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.13
• IUPAC Name: N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide
• SMILES: C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCc2ccccc21
• InChI: InChI=1S/C23H24FN5O3S2/c1-3-13-28-21(15-29(34(2,31)32)19-10-8-18(24)9-11-19)25-26-23(28)33-16-22(30)27-14-12-17-6-4-5-7-20(17)27/h3-11H,1,12-16H2,2H3
• InChIKey: MAWAJQQBLFAPJE-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 88.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide?

The IUPAC name of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide (CID 50752531) is N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide.

What is the SMILES notation for N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide?

The canonical SMILES for N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide is C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCc2ccccc21.

What is the InChIKey of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide?

The InChIKey is MAWAJQQBLFAPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S2/c1-3-13-28-21(15-29(34(2,31)32)19-10-8-18(24)9-11-19)25-26-23(28)33-16-22(30)27-14-12-17-6-4-5-7-20(17)27/h3-11H,1,12-16H2,2H3.

What are the key properties of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide?

N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 50752531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).