1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone

C25H27F3N4O4 — CID 58967707

IUPAC1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone
SMILESCOc1cccc2c(C(C)=O)cn(CCCN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)c12
InChIInChI=1S/C25H27F3N4O4/c1-17(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/h3,5-8,15-16H,4,9-14H2,1-2H3
InChIKeyLZPYPYQBKCREMO-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.99
Rot. Bonds8

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-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone (PubChem CID 58967707) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 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.

Molecular Properties

Compound Name1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone
PubChem CID58967707
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Name1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone
SMILESCOc1cccc2c(C(C)=O)cn(CCCN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)c12
InChIInChI=1S/C25H27F3N4O4/c1-17(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/h3,5-8,15-16H,4,9-14H2,1-2H3
InChIKeyLZPYPYQBKCREMO-UHFFFAOYSA-N
XLogP4.99
TPSA80.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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?
The IUPAC name of 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone (CID 58967707) is 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone.
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?
The canonical SMILES for 1-[7-methoxy-1-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone is 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?
The InChIKey is LZPYPYQBKCREMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-17(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/h3,5-8,15-16H,4,9-14H2,1-2H3.
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-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]indol-3-yl]ethanone has a molecular weight of 504.51 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 58967707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).