ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate

C34H39FN4O9 — CID 69352161

About ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate

ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 69352161) has the molecular formula C34H39FN4O9 and a molecular weight of 666.70 g/mol. Its IUPAC name is ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
• PubChem CID: 69352161
• Molecular Formula: C34H39FN4O9
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.27
• IUPAC Name: ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)On1cc(C(=O)C(=O)N2CCN(C(=O)OCC)CC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)cc21
• InChI: InChI=1S/C34H39FN4O9/c1-4-46-33(43)38-16-14-37(15-17-38)32(42)30(40)27-21-39(48-34(44)47-5-2)28-20-29(45-3)26(19-25(27)28)31(41)36-12-10-23(11-13-36)18-22-6-8-24(35)9-7-22/h6-9,19-21,23H,4-5,10-18H2,1-3H3
• InChIKey: QPXQUCJTLKRVAV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 136.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate (CID 69352161) is ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate is CCOC(=O)On1cc(C(=O)C(=O)N2CCN(C(=O)OCC)CC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)cc21.

What is the InChIKey of ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?

The InChIKey is QPXQUCJTLKRVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O9/c1-4-46-33(43)38-16-14-37(15-17-38)32(42)30(40)27-21-39(48-34(44)47-5-2)28-20-29(45-3)26(19-25(27)28)31(41)36-12-10-23(11-13-36)18-22-6-8-24(35)9-7-22/h6-9,19-21,23H,4-5,10-18H2,1-3H3.

What are the key properties of ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?

ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 666.70 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 69352161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).