4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile

C22H20N4O2 — CID 133457261

IUPAC4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C22H20N4O2/c1-15(27)16-6-7-18(14-23)21(13-16)25-8-10-26(11-9-25)22(28)20-12-17-4-2-3-5-19(17)24-20/h2-7,12-13,24H,8-11H2,1H3
InChIKeyBKTJUCVDAXORHQ-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.20
Rot. Bonds3

About 4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile

4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 133457261) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID133457261
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C22H20N4O2/c1-15(27)16-6-7-18(14-23)21(13-16)25-8-10-26(11-9-25)22(28)20-12-17-4-2-3-5-19(17)24-20/h2-7,12-13,24H,8-11H2,1H3
InChIKeyBKTJUCVDAXORHQ-UHFFFAOYSA-N
XLogP3.20
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
1-[2-(pyrrolidine-1-carbonyl)-1H-indol-6-yl]ethanone
CID 166245873
1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 9188693
1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 174696608
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
CID 133455928
1H-indol-2-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 134120748
4-(1H-indole-2-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 34224299
1H-indol-2-yl-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 54975611
(2R)-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 124691123
4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133442826

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile (CID 133457261) is 4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is BKTJUCVDAXORHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-15(27)16-6-7-18(14-23)21(13-16)25-8-10-26(11-9-25)22(28)20-12-17-4-2-3-5-19(17)24-20/h2-7,12-13,24H,8-11H2,1H3.
What are the key properties of 4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile?
4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 372.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133457261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).