2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile

C26H30N4O — CID 10811746

IUPAC2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C26H30N4O/c27-19-21-7-1-2-11-23(21)30-17-15-29(16-18-30)14-4-3-12-26-13-6-9-20-8-5-10-22(24(20)26)28-25(26)31/h1-2,5,7-8,10-11H,3-4,6,9,12-18H2,(H,28,31)
InChIKeyNSFJLLMUNOWCNL-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.08
Rot. Bonds6

About 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile

2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile (PubChem CID 10811746) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile
PubChem CID10811746
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C26H30N4O/c27-19-21-7-1-2-11-23(21)30-17-15-29(16-18-30)14-4-3-12-26-13-6-9-20-8-5-10-22(24(20)26)28-25(26)31/h1-2,5,7-8,10-11H,3-4,6,9,12-18H2,(H,28,31)
InChIKeyNSFJLLMUNOWCNL-UHFFFAOYSA-N
XLogP4.08
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile (CID 10811746) is 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1.
What is the InChIKey of 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile?
The InChIKey is NSFJLLMUNOWCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c27-19-21-7-1-2-11-23(21)30-17-15-29(16-18-30)14-4-3-12-26-13-6-9-20-8-5-10-22(24(20)26)28-25(26)31/h1-2,5,7-8,10-11H,3-4,6,9,12-18H2,(H,28,31).
What are the key properties of 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile?
2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile has a molecular weight of 414.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 10811746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).