2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide

C28H32ClFN4O4 — CID 59989959

About 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 59989959) has the molecular formula C28H32ClFN4O4 and a molecular weight of 543.04 g/mol. Its IUPAC name is 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 59989959
• Molecular Formula: C28H32ClFN4O4
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.21
• IUPAC Name: 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: COCn1cc(C(=O)C(=O)N(C)C)c2cc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c(Cl)cc21
• InChI: InChI=1S/C28H32ClFN4O4/c1-17-13-34(18(2)12-32(17)14-19-6-8-20(30)9-7-19)27(36)22-10-21-23(26(35)28(37)31(3)4)15-33(16-38-5)25(21)11-24(22)29/h6-11,15,17-18H,12-14,16H2,1-5H3/t17-,18+/m0/s1
• InChIKey: ZGZIENAIAYJGES-ZWKOTPCHSA-N
• XLogP: 4.04
• TPSA: 75.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 59989959) is 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

What is the SMILES notation for 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide is COCn1cc(C(=O)C(=O)N(C)C)c2cc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c(Cl)cc21.

What is the InChIKey of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is ZGZIENAIAYJGES-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H32ClFN4O4/c1-17-13-34(18(2)12-32(17)14-19-6-8-20(30)9-7-19)27(36)22-10-21-23(26(35)28(37)31(3)4)15-33(16-38-5)25(21)11-24(22)29/h6-11,15,17-18H,12-14,16H2,1-5H3/t17-,18+/m0/s1.

What are the key properties of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 543.04 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 59989959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).