ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate

C33H38FN3O7 — CID 59090019

About ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate

ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate (PubChem CID 59090019) has the molecular formula C33H38FN3O7 and a molecular weight of 607.68 g/mol. Its IUPAC name is ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate
• PubChem CID: 59090019
• Molecular Formula: C33H38FN3O7
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.27
• IUPAC Name: ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate
• SMILES: CCOC(=O)n1cc(C(=O)C(=O)N2CCOCC2)c2cc(C(=O)N3CC(C)C(Cc4ccc(F)cc4)CC3C)c(OC)cc21
• InChI: InChI=1S/C33H38FN3O7/c1-5-44-33(41)37-19-27(30(38)32(40)35-10-12-43-13-11-35)25-16-26(29(42-4)17-28(25)37)31(39)36-18-20(2)23(14-21(36)3)15-22-6-8-24(34)9-7-22/h6-9,16-17,19-21,23H,5,10-15,18H2,1-4H3
• InChIKey: CWJSVKLIXNPZQV-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 107.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	4.56
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 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate?

The IUPAC name of ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate (CID 59090019) is ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate.

What is the SMILES notation for ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate?

The canonical SMILES for ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate is CCOC(=O)n1cc(C(=O)C(=O)N2CCOCC2)c2cc(C(=O)N3CC(C)C(Cc4ccc(F)cc4)CC3C)c(OC)cc21.

What is the InChIKey of ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate?

The InChIKey is CWJSVKLIXNPZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O7/c1-5-44-33(41)37-19-27(30(38)32(40)35-10-12-43-13-11-35)25-16-26(29(42-4)17-28(25)37)31(39)36-18-20(2)23(14-21(36)3)15-22-6-8-24(34)9-7-22/h6-9,16-17,19-21,23H,5,10-15,18H2,1-4H3.

What are the key properties of ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate?

ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate has a molecular weight of 607.68 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate is sourced from PubChem (CID 59090019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).