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

C28H33FN4O4 — CID 58820173

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

2-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 58820173) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 58820173
• Molecular Formula: C28H33FN4O4
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.25
• IUPAC Name: 2-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: COc1cc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1C[C@H](C)N(C(C)c2ccc(F)cc2)C[C@H]1C
• InChI: InChI=1S/C28H33FN4O4/c1-16-15-33(17(2)14-32(16)18(3)19-7-9-20(29)10-8-19)27(35)22-11-21-23(26(34)28(36)31(4)5)13-30-24(21)12-25(22)37-6/h7-13,16-18,30H,14-15H2,1-6H3/t16-,17+,18?/m0/s1
• InChIKey: SVKUNINAPOZOCD-MYFVLZFPSA-N
• XLogP: 3.88
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.88
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-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 58820173) is 2-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

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

The canonical SMILES for 2-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is COc1cc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1C[C@H](C)N(C(C)c2ccc(F)cc2)C[C@H]1C.

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

The InChIKey is SVKUNINAPOZOCD-MYFVLZFPSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-16-15-33(17(2)14-32(16)18(3)19-7-9-20(29)10-8-19)27(35)22-11-21-23(26(34)28(36)31(4)5)13-30-24(21)12-25(22)37-6/h7-13,16-18,30H,14-15H2,1-6H3/t16-,17+,18?/m0/s1.

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

2-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 508.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 58820173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).