1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile

C16H17F3N4 — CID 59426299

IUPAC1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile
SMILESCCn1c(N2CCNCC2)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H17F3N4/c1-2-23-14-9-11(16(17,18)19)3-4-12(14)13(10-20)15(23)22-7-5-21-6-8-22/h3-4,9,21H,2,5-8H2,1H3
InChIKeyOAQQNHMDTOMGJY-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.96
Rot. Bonds2

About 1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile

1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile (PubChem CID 59426299) has the molecular formula C16H17F3N4 and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile
PubChem CID59426299
Molecular FormulaC16H17F3N4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Name1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile
SMILESCCn1c(N2CCNCC2)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H17F3N4/c1-2-23-14-9-11(16(17,18)19)3-4-12(14)13(10-20)15(23)22-7-5-21-6-8-22/h3-4,9,21H,2,5-8H2,1H3
InChIKeyOAQQNHMDTOMGJY-UHFFFAOYSA-N
XLogP2.96
TPSA43.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile?
The IUPAC name of 1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile (CID 59426299) is 1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile is CCn1c(N2CCNCC2)c(C#N)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile?
The InChIKey is OAQQNHMDTOMGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4/c1-2-23-14-9-11(16(17,18)19)3-4-12(14)13(10-20)15(23)22-7-5-21-6-8-22/h3-4,9,21H,2,5-8H2,1H3.
What are the key properties of 1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile?
1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile has a molecular weight of 322.33 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile is sourced from PubChem (CID 59426299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).