2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone

C14H14Cl3N3O — CID 126740582

IUPAC2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone
SMILESO=C(N1CCN(c2cccc3[nH]ccc23)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3N3O/c15-14(16,17)13(21)20-8-6-19(7-9-20)12-3-1-2-11-10(12)4-5-18-11/h1-5,18H,6-9H2
InChIKeyXAEMOUGCYFCLNH-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.19
Rot. Bonds1

About 2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone

2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone (PubChem CID 126740582) has the molecular formula C14H14Cl3N3O and a molecular weight of 346.65 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone
PubChem CID126740582
Molecular FormulaC14H14Cl3N3O
Molecular Weight346.65 g/mol
Exact Mass345.02
IUPAC Name2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone
SMILESO=C(N1CCN(c2cccc3[nH]ccc23)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3N3O/c15-14(16,17)13(21)20-8-6-19(7-9-20)12-3-1-2-11-10(12)4-5-18-11/h1-5,18H,6-9H2
InChIKeyXAEMOUGCYFCLNH-UHFFFAOYSA-N
XLogP3.19
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2,6-dichlorophenyl)-[4-(1H-indol-4-yl)piperazin-1-yl]methanone
CID 2802639
1-[4-(1H-indol-4-yl)piperazin-1-yl]propan-1-one
CID 139990891
[4-(1H-indol-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2802635
N-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)piperazine-1-carboxamide
CID 2802663
4-(4-methyl-1,4-diazepan-1-yl)-1H-indole
CID 102049749
4-(1H-indol-4-yl)-N-[2-(1-methyltetrazol-5-yl)ethyl]piperazine-1-carboxamide
CID 154765240
N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1H-indol-4-yl)piperazine-1-carboxamide
CID 126836135
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride
CID 70123294
1H-indol-4-yl piperazine-1-carboxylate
CID 152749012
hydroxy-[3-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]phenyl]azanium
CID 143933193
1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone
CID 158915053

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone (CID 126740582) is 2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone is O=C(N1CCN(c2cccc3[nH]ccc23)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone?
The InChIKey is XAEMOUGCYFCLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3N3O/c15-14(16,17)13(21)20-8-6-19(7-9-20)12-3-1-2-11-10(12)4-5-18-11/h1-5,18H,6-9H2.
What are the key properties of 2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone?
2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone has a molecular weight of 346.65 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 126740582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).