2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C25H37N3O — CID 10668422

IUPAC2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCN(C2CCCCC2)CC1)CCC3
InChIInChI=1S/C25H37N3O/c29-24-25(14-7-9-20-8-6-12-22(26-24)23(20)25)13-4-5-15-27-16-18-28(19-17-27)21-10-2-1-3-11-21/h6,8,12,21H,1-5,7,9-11,13-19H2,(H,26,29)
InChIKeyWSHBWAIJJCWATC-UHFFFAOYSA-N
MW395.59 g/mol
LogP4.33
Rot. Bonds6

About 2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 10668422) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is 2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID10668422
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCN(C2CCCCC2)CC1)CCC3
InChIInChI=1S/C25H37N3O/c29-24-25(14-7-9-20-8-6-12-22(26-24)23(20)25)13-4-5-15-27-16-18-28(19-17-27)21-10-2-1-3-11-21/h6,8,12,21H,1-5,7,9-11,13-19H2,(H,26,29)
InChIKeyWSHBWAIJJCWATC-UHFFFAOYSA-N
XLogP4.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one with MolForge

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Related Compounds

Ropinirole
CID 5095
Ropinirole Hydrochloride
CID 68727
DR-4004
CID 9843179
6-(4-([1,1'-biphenyl]-2-yl)piperazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 23643664
3-(4-Dimethylaminonaphthalen-1-ylmethylene)-1,3-dihydroindol-2-one
CID 24906291
3-(4-Dimethylamino-naphthalen-1-ylmethylene)-1,3-dihydro-indol-2-one
CID 9839842
1-(5-(4-phenylpiperazin-1-yl)pentyl)benzo[cd]indol-2(1H)-one
CID 9843889
6-[4-(2-methylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11785183
3-ethyl-3-{4-[4-(4-fluorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 24854187
2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
CID 24894836
(3E)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1H-indol-2-one
CID 5703613
Indotertine B
CID 71665546

Frequently Asked Questions

What is the IUPAC name of 2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 10668422) is 2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2cccc3c2C1(CCCCN1CCN(C2CCCCC2)CC1)CCC3.
What is the InChIKey of 2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is WSHBWAIJJCWATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O/c29-24-25(14-7-9-20-8-6-12-22(26-24)23(20)25)13-4-5-15-27-16-18-28(19-17-27)21-10-2-1-3-11-21/h6,8,12,21H,1-5,7,9-11,13-19H2,(H,26,29).
What are the key properties of 2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 395.59 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 10668422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).