2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide

C27H29ClFN3O5S — CID 69351743

About 2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 69351743) has the molecular formula C27H29ClFN3O5S and a molecular weight of 562.06 g/mol. Its IUPAC name is 2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 69351743
• Molecular Formula: C27H29ClFN3O5S
• Molecular Weight: 562.06 g/mol
• Exact Mass: 561.15
• IUPAC Name: 2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: CN(C)C(=O)C(=O)c1c[nH]c2cc(Cl)c(CS(=O)(=O)CC(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
• InChI: InChI=1S/C27H29ClFN3O5S/c1-31(2)27(35)26(34)22-14-30-24-13-23(28)19(12-21(22)24)15-38(36,37)16-25(33)32-9-7-18(8-10-32)11-17-3-5-20(29)6-4-17/h3-6,12-14,18,30H,7-11,15-16H2,1-2H3
• InChIKey: VKETZOLMMNDWLN-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 107.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.06
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 69351743) is 2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

What is the SMILES notation for 2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is CN(C)C(=O)C(=O)c1c[nH]c2cc(Cl)c(CS(=O)(=O)CC(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12.

What is the InChIKey of 2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is VKETZOLMMNDWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O5S/c1-31(2)27(35)26(34)22-14-30-24-13-23(28)19(12-21(22)24)15-38(36,37)16-25(33)32-9-7-18(8-10-32)11-17-3-5-20(29)6-4-17/h3-6,12-14,18,30H,7-11,15-16H2,1-2H3.

What are the key properties of 2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 562.06 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 69351743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).