ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate

C30H35FN4O6 — CID 10153044

About ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate

ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate (PubChem CID 10153044) has the molecular formula C30H35FN4O6 and a molecular weight of 566.63 g/mol. Its IUPAC name is ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate
• PubChem CID: 10153044
• Molecular Formula: C30H35FN4O6
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.25
• IUPAC Name: ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate
• SMILES: CCOC(=O)n1cc(C(=O)C(=O)N(C)C)c2cc(C(=O)N3CC(C)N(Cc4ccc(F)cc4)CC3C)c(OC)cc21
• InChI: InChI=1S/C30H35FN4O6/c1-7-41-30(39)35-17-24(27(36)29(38)32(4)5)22-12-23(26(40-6)13-25(22)35)28(37)34-15-18(2)33(14-19(34)3)16-20-8-10-21(31)11-9-20/h8-13,17-19H,7,14-16H2,1-6H3
• InChIKey: BIDWDVVRQOTJJX-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 101.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate?

The IUPAC name of ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate (CID 10153044) is ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate.

What is the SMILES notation for ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate?

The canonical SMILES for ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate is CCOC(=O)n1cc(C(=O)C(=O)N(C)C)c2cc(C(=O)N3CC(C)N(Cc4ccc(F)cc4)CC3C)c(OC)cc21.

What is the InChIKey of ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate?

The InChIKey is BIDWDVVRQOTJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O6/c1-7-41-30(39)35-17-24(27(36)29(38)32(4)5)22-12-23(26(40-6)13-25(22)35)28(37)34-15-18(2)33(14-19(34)3)16-20-8-10-21(31)11-9-20/h8-13,17-19H,7,14-16H2,1-6H3.

What are the key properties of ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate?

ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate has a molecular weight of 566.63 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate is sourced from PubChem (CID 10153044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).