2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile

C28H36N4 — CID 22393832

IUPAC2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(Cc2cc3ccccc3n2C)CC1
InChIInChI=1S/C28H36N4/c1-4-5-6-11-28(24-12-13-25(20-29)22(2)18-24)32-16-14-31(15-17-32)21-26-19-23-9-7-8-10-27(23)30(26)3/h7-10,12-13,18-19,28H,4-6,11,14-17,21H2,1-3H3
InChIKeyFJNBRURFRKJDFJ-UHFFFAOYSA-N
MW428.62 g/mol
LogP5.80
Rot. Bonds8

About 2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile

2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile (PubChem CID 22393832) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile
PubChem CID22393832
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC Name2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(Cc2cc3ccccc3n2C)CC1
InChIInChI=1S/C28H36N4/c1-4-5-6-11-28(24-12-13-25(20-29)22(2)18-24)32-16-14-31(15-17-32)21-26-19-23-9-7-8-10-27(23)30(26)3/h7-10,12-13,18-19,28H,4-6,11,14-17,21H2,1-3H3
InChIKeyFJNBRURFRKJDFJ-UHFFFAOYSA-N
XLogP5.80
TPSA35.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile
CID 22393835
2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile
CID 22393709
4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
CID 22718364
4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile
CID 22718231
4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
CID 22718301
4-[(1-methylindol-2-yl)methyl]morpholine
CID 117173146
3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
CID 171308837
5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile
CID 20800768
4-[(1-methylindol-2-yl)methyl]piperazine-1-carboxylic acid
CID 142781838
2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
CID 171308883
2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole
CID 158663353
1-[(1R)-1-naphthalen-2-ylpentyl]piperazine;dihydrochloride
CID 171307529

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile?
The IUPAC name of 2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile (CID 22393832) is 2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile?
The canonical SMILES for 2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile is CCCCCC(c1ccc(C#N)c(C)c1)N1CCN(Cc2cc3ccccc3n2C)CC1.
What is the InChIKey of 2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile?
The InChIKey is FJNBRURFRKJDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4/c1-4-5-6-11-28(24-12-13-25(20-29)22(2)18-24)32-16-14-31(15-17-32)21-26-19-23-9-7-8-10-27(23)30(26)3/h7-10,12-13,18-19,28H,4-6,11,14-17,21H2,1-3H3.
What are the key properties of 2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile?
2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile has a molecular weight of 428.62 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile is sourced from PubChem (CID 22393832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).