1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone

C83H100F3N9O9 — CID 159976781

About 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone

1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone (PubChem CID 159976781) has the molecular formula C83H100F3N9O9 and a molecular weight of 1424.76 g/mol. Its IUPAC name is 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone
• PubChem CID: 159976781
• Molecular Formula: C83H100F3N9O9
• Molecular Weight: 1424.76 g/mol
• Exact Mass: 1423.76
• IUPAC Name: 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone
• SMILES: COc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3C4CCC3CC(CCc3ccccc3)C4)c12.COc1cccc2c(C(C)=O)cn(CCCN3CCN(CC4CCCO4)CC3)c12.COc1cccc2c(C(C)=O)cn(CCCN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)c12
• InChI: InChI=1S/C35H40N2O2.C25H27F3N4O4.C23H33N3O3/c1-39-34-15-8-14-31-32(33(38)24-27-12-6-3-7-13-27)25-36(35(31)34)20-9-21-37-29-18-19-30(37)23-28(22-29)17-16-26-10-4-2-5-11-26;1-17(33)20-16-31(24-19(20)5-3-6-23(24)36-2)10-4-9-29-11-13-30(14-12-29)21-8-7-18(25(26,27)28)15-22(21)32(34)35;1-18(27)21-17-26(23-20(21)7-3-8-22(23)28-2)10-5-9-24-11-13-25(14-12-24)16-19-6-4-15-29-19/h2-8,10-15,25,28-30H,9,16-24H2,1H3;3,5-8,15-16H,4,9-14H2,1-2H3;3,7-8,17,19H,4-6,9-16H2,1-2H3
• InChIKey: OFGJPIILJZITIM-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 162.26 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.76
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone?

The IUPAC name of 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone (CID 159976781) is 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone.

What is the SMILES notation for 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone?

The canonical SMILES for 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone is COc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3C4CCC3CC(CCc3ccccc3)C4)c12.COc1cccc2c(C(C)=O)cn(CCCN3CCN(CC4CCCO4)CC3)c12.COc1cccc2c(C(C)=O)cn(CCCN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)c12.

What is the InChIKey of 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone?

The InChIKey is OFGJPIILJZITIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O2.C25H27F3N4O4.C23H33N3O3/c1-39-34-15-8-14-31-32(33(38)24-27-12-6-3-7-13-27)25-36(35(31)34)20-9-21-37-29-18-19-30(37)23-28(22-29)17-16-26-10-4-2-5-11-26;1-17(33)20-16-31(24-19(20)5-3-6-23(24)36-2)10-4-9-29-11-13-30(14-12-29)21-8-7-18(25(26,27)28)15-22(21)32(34)35;1-18(27)21-17-26(23-20(21)7-3-8-22(23)28-2)10-5-9-24-11-13-25(14-12-24)16-19-6-4-15-29-19/h2-8,10-15,25,28-30H,9,16-24H2,1H3;3,5-8,15-16H,4,9-14H2,1-2H3;3,7-8,17,19H,4-6,9-16H2,1-2H3.

What are the key properties of 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone?

1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone has a molecular weight of 1424.76 g/mol, XLogP of 15.37, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone is sourced from PubChem (CID 159976781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).