2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile

C21H19ClN4O — CID 133297628

IUPAC2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1Cl
InChIInChI=1S/C21H19ClN4O/c22-19-12-17(6-5-15(19)13-23)25-7-9-26(10-8-25)21(27)11-16-14-24-20-4-2-1-3-18(16)20/h1-6,12,14,24H,7-11H2
InChIKeyXTFBOLLEGGMKRM-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.58
Rot. Bonds3

About 2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile

2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile (PubChem CID 133297628) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile
PubChem CID133297628
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1Cl
InChIInChI=1S/C21H19ClN4O/c22-19-12-17(6-5-15(19)13-23)25-7-9-26(10-8-25)21(27)11-16-14-24-20-4-2-1-3-18(16)20/h1-6,12,14,24H,7-11H2
InChIKeyXTFBOLLEGGMKRM-UHFFFAOYSA-N
XLogP3.58
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 113076853
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 113078739
2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38094187
2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133299073
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 110620099
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 7661831
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
3-(2-hydroxyethyl)-7-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]quinazolin-4-one
CID 126898563
2-(1H-indol-3-yl)-1-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121053812
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile (CID 133297628) is 2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile?
The InChIKey is XTFBOLLEGGMKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c22-19-12-17(6-5-15(19)13-23)25-7-9-26(10-8-25)21(27)11-16-14-24-20-4-2-1-3-18(16)20/h1-6,12,14,24H,7-11H2.
What are the key properties of 2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile?
2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile has a molecular weight of 378.86 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133297628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).