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

C27H31FN4O4 — CID 20763764

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

2-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 20763764) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 20763764
• Molecular Formula: C27H31FN4O4
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.23
• IUPAC Name: 2-[5-[4-[(4-fluorophenyl)methyl]-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)N1CC(C)N(Cc2ccc(F)cc2)CC1C
• InChI: InChI=1S/C27H31FN4O4/c1-16-14-32(17(2)13-31(16)15-18-6-8-19(28)9-7-18)26(34)21-10-20-22(25(33)27(35)30(3)4)12-29-23(20)11-24(21)36-5/h6-12,16-17,29H,13-15H2,1-5H3
• InChIKey: ACDZNGVQMOQFDT-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.32
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-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 20763764) is 2-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

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

The canonical SMILES for 2-[5-[4-[(4-fluorophenyl)methyl]-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)N1CC(C)N(Cc2ccc(F)cc2)CC1C.

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

The InChIKey is ACDZNGVQMOQFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-16-14-32(17(2)13-31(16)15-18-6-8-19(28)9-7-18)26(34)21-10-20-22(25(33)27(35)30(3)4)12-29-23(20)11-24(21)36-5/h6-12,16-17,29H,13-15H2,1-5H3.

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

2-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 494.57 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 20763764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).