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

C29H33FN4O5 — CID 23526804

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

ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indole-1-carboxylate (PubChem CID 23526804) has the molecular formula C29H33FN4O5 and a molecular weight of 536.60 g/mol. Its IUPAC name is ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indole-1-carboxylate
• PubChem CID: 23526804
• Molecular Formula: C29H33FN4O5
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24
• IUPAC Name: ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indole-1-carboxylate
• SMILES: CCOC(=O)n1cc(C(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c2cc(C(=O)C(=O)N(C)C)ccc21
• InChI: InChI=1S/C29H33FN4O5/c1-6-39-29(38)34-17-24(23-13-21(9-12-25(23)34)26(35)28(37)31(4)5)27(36)33-15-18(2)32(14-19(33)3)16-20-7-10-22(30)11-8-20/h7-13,17-19H,6,14-16H2,1-5H3
• InChIKey: KATIYZLZEIXSPH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 92.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indole-1-carboxylate (CID 23526804) is ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indole-1-carboxylate.

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

The canonical SMILES for ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indole-1-carboxylate is CCOC(=O)n1cc(C(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c2cc(C(=O)C(=O)N(C)C)ccc21.

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

The InChIKey is KATIYZLZEIXSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O5/c1-6-39-29(38)34-17-24(23-13-21(9-12-25(23)34)26(35)28(37)31(4)5)27(36)33-15-18(2)32(14-19(33)3)16-20-7-10-22(30)11-8-20/h7-13,17-19H,6,14-16H2,1-5H3.

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

ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indole-1-carboxylate has a molecular weight of 536.60 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indole-1-carboxylate is sourced from PubChem (CID 23526804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).