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

C21H19F3N4O3 — CID 31203028

IUPAC2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)15-5-6-18(19(12-15)28(30)31)26-7-9-27(10-8-26)20(29)11-14-13-25-17-4-2-1-3-16(14)17/h1-6,12-13,25H,7-11H2
InChIKeyZZWONHQVWQVMFF-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.99
Rot. Bonds4

About 2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 31203028) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID31203028
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)15-5-6-18(19(12-15)28(30)31)26-7-9-27(10-8-26)20(29)11-14-13-25-17-4-2-1-3-16(14)17/h1-6,12-13,25H,7-11H2
InChIKeyZZWONHQVWQVMFF-UHFFFAOYSA-N
XLogP3.99
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 26660355
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 133393594
3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4807104
2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 30885511
2-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4822244
1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 31376721

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 31203028) is 2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is ZZWONHQVWQVMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)15-5-6-18(19(12-15)28(30)31)26-7-9-27(10-8-26)20(29)11-14-13-25-17-4-2-1-3-16(14)17/h1-6,12-13,25H,7-11H2.
What are the key properties of 2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 432.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 31203028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).