1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile

C22H21FN4O — CID 54397361

IUPAC1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2CC(=O)N2CCN(Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C22H21FN4O/c23-20-3-1-2-18(13-20)15-25-8-10-26(11-9-25)22(28)16-27-7-6-19-12-17(14-24)4-5-21(19)27/h1-7,12-13H,8-11,15-16H2
InChIKeyVKYFFVYICATZPJ-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.00
Rot. Bonds4

About 1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile

1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile (PubChem CID 54397361) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile
PubChem CID54397361
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2CC(=O)N2CCN(Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C22H21FN4O/c23-20-3-1-2-18(13-20)15-25-8-10-26(11-9-25)22(28)16-27-7-6-19-12-17(14-24)4-5-21(19)27/h1-7,12-13H,8-11,15-16H2
InChIKeyVKYFFVYICATZPJ-UHFFFAOYSA-N
XLogP3.00
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690035
5-fluoro-1-[(3-fluorophenyl)methyl]indole
CID 63852171
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
1-[3-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyridin-2-one
CID 70756905
2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527807
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137339173
1-[(3-fluorophenyl)methyl]-2-methylindole-5-carbonitrile
CID 143383296
3-[[5-(4-cyclopentylpiperazine-1-carbonyl)indol-1-yl]methyl]benzonitrile
CID 24986519
2-(5-fluoroindol-1-yl)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
CID 167906084
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 38137483

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile?
The IUPAC name of 1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile (CID 54397361) is 1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile.
What is the SMILES notation for 1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile?
The canonical SMILES for 1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile is N#Cc1ccc2c(ccn2CC(=O)N2CCN(Cc3cccc(F)c3)CC2)c1.
What is the InChIKey of 1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile?
The InChIKey is VKYFFVYICATZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c23-20-3-1-2-18(13-20)15-25-8-10-26(11-9-25)22(28)16-27-7-6-19-12-17(14-24)4-5-21(19)27/h1-7,12-13H,8-11,15-16H2.
What are the key properties of 1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile?
1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile has a molecular weight of 376.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-5-carbonitrile is sourced from PubChem (CID 54397361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).