ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate

C32H37FN4O7 — CID 69352636

About ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate

ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate (PubChem CID 69352636) has the molecular formula C32H37FN4O7 and a molecular weight of 608.67 g/mol. Its IUPAC name is ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate.

Molecular Properties

• Compound Name: ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate
• PubChem CID: 69352636
• Molecular Formula: C32H37FN4O7
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.26
• IUPAC Name: ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate
• SMILES: CCOC(=O)On1cc(C(=O)C(=O)N2CCN(C)CC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)cc21
• InChI: InChI=1S/C32H37FN4O7/c1-4-43-32(41)44-37-20-26(29(38)31(40)36-15-13-34(2)14-16-36)24-18-25(28(42-3)19-27(24)37)30(39)35-11-9-22(10-12-35)17-21-5-7-23(33)8-6-21/h5-8,18-20,22H,4,9-17H2,1-3H3
• InChIKey: HVEMNHBTOBLUEA-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 110.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate?

The IUPAC name of ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate (CID 69352636) is ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate.

What is the SMILES notation for ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate?

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

What is the InChIKey of ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate?

The InChIKey is HVEMNHBTOBLUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O7/c1-4-43-32(41)44-37-20-26(29(38)31(40)36-15-13-34(2)14-16-36)24-18-25(28(42-3)19-27(24)37)30(39)35-11-9-22(10-12-35)17-21-5-7-23(33)8-6-21/h5-8,18-20,22H,4,9-17H2,1-3H3.

What are the key properties of ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate?

ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate has a molecular weight of 608.67 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate is sourced from PubChem (CID 69352636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).