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

C22H21F3N4O3 — CID 31376721

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H21F3N4O3/c1-14-21(16-4-2-3-5-17(16)26-14)20(30)13-27-8-10-28(11-9-27)18-7-6-15(22(23,24)25)12-19(18)29(31)32/h2-7,12,26H,8-11,13H2,1H3
InChIKeyVHZMCDBSIMLXID-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.41
Rot. Bonds5

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

1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 31376721) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID31376721
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H21F3N4O3/c1-14-21(16-4-2-3-5-17(16)26-14)20(30)13-27-8-10-28(11-9-27)18-7-6-15(22(23,24)25)12-19(18)29(31)32/h2-7,12,26H,8-11,13H2,1H3
InChIKeyVHZMCDBSIMLXID-UHFFFAOYSA-N
XLogP4.41
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376638
2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 31203028
1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 71591339
N-[(4-methoxyphenyl)methyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376628
N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376867
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide
CID 46689434
N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376727
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 55356771
1-(2-methyl-1H-indol-3-yl)-2-morpholin-4-ylethanone
CID 718235
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 31376721) is 1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is Cc1[nH]c2ccccc2c1C(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is VHZMCDBSIMLXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-14-21(16-4-2-3-5-17(16)26-14)20(30)13-27-8-10-28(11-9-27)18-7-6-15(22(23,24)25)12-19(18)29(31)32/h2-7,12,26H,8-11,13H2,1H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 446.43 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 31376721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).