2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide

C25H27FN4O4 — CID 21100642

About 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide

2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide (PubChem CID 21100642) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide
• PubChem CID: 21100642
• Molecular Formula: C25H27FN4O4
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.20
• IUPAC Name: 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide
• SMILES: COc1cc2[nH]cc(C(=O)C(N)=O)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
• InChI: InChI=1S/C25H27FN4O4/c1-14-12-30(15(2)11-29(14)13-16-4-6-17(26)7-5-16)25(33)19-8-18-20(23(31)24(27)32)10-28-21(18)9-22(19)34-3/h4-10,14-15,28H,11-13H2,1-3H3,(H2,27,32)/t14-,15+/m0/s1
• InChIKey: FCLSFPSLJCTMHO-LSDHHAIUSA-N
• XLogP: 2.72
• TPSA: 108.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
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-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide?

The IUPAC name of 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide (CID 21100642) is 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide.

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

The canonical SMILES for 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide is COc1cc2[nH]cc(C(=O)C(N)=O)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.

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

The InChIKey is FCLSFPSLJCTMHO-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-14-12-30(15(2)11-29(14)13-16-4-6-17(26)7-5-16)25(33)19-8-18-20(23(31)24(27)32)10-28-21(18)9-22(19)34-3/h4-10,14-15,28H,11-13H2,1-3H3,(H2,27,32)/t14-,15+/m0/s1.

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

2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide has a molecular weight of 466.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 21100642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).