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

C26H28FN3O4 — CID 10161985

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

methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate (PubChem CID 10161985) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
• PubChem CID: 10161985
• Molecular Formula: C26H28FN3O4
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.21
• IUPAC Name: methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
• SMILES: COC(=O)C(=O)c1ccc2[nH]c(C)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c2c1
• InChI: InChI=1S/C26H28FN3O4/c1-15-13-30(16(2)12-29(15)14-18-5-8-20(27)9-6-18)25(32)23-17(3)28-22-10-7-19(11-21(22)23)24(31)26(33)34-4/h5-11,15-16,28H,12-14H2,1-4H3/t15-,16+/m0/s1
• InChIKey: CULLSHQQZDMIAN-JKSUJKDBSA-N
• XLogP: 3.71
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.71
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 methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate?

The IUPAC name of methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate (CID 10161985) is methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate.

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

The canonical SMILES for methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate is COC(=O)C(=O)c1ccc2[nH]c(C)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c2c1.

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

The InChIKey is CULLSHQQZDMIAN-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-15-13-30(16(2)12-29(15)14-18-5-8-20(27)9-6-18)25(32)23-17(3)28-22-10-7-19(11-21(22)23)24(31)26(33)34-4/h5-11,15-16,28H,12-14H2,1-4H3/t15-,16+/m0/s1.

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

methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate has a molecular weight of 465.53 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate is sourced from PubChem (CID 10161985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).