1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole

C28H36FN3 — CID 56642432

IUPAC1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole
SMILESFc1ccc(-c2cn(CCCCN3CCN(C4CCCCC4)CC3)c3ccccc23)cc1
InChIInChI=1S/C28H36FN3/c29-24-14-12-23(13-15-24)27-22-32(28-11-5-4-10-26(27)28)17-7-6-16-30-18-20-31(21-19-30)25-8-2-1-3-9-25/h4-5,10-15,22,25H,1-3,6-9,16-21H2
InChIKeyKCRWYMDZCWQGNF-UHFFFAOYSA-N
MW433.62 g/mol
LogP6.18
Rot. Bonds7

About 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole

1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole (PubChem CID 56642432) has the molecular formula C28H36FN3 and a molecular weight of 433.62 g/mol. Its IUPAC name is 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole.

Molecular Properties

Compound Name1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole
PubChem CID56642432
Molecular FormulaC28H36FN3
Molecular Weight433.62 g/mol
Exact Mass433.29
IUPAC Name1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole
SMILESFc1ccc(-c2cn(CCCCN3CCN(C4CCCCC4)CC3)c3ccccc23)cc1
InChIInChI=1S/C28H36FN3/c29-24-14-12-23(13-15-24)27-22-32(28-11-5-4-10-26(27)28)17-7-6-16-30-18-20-31(21-19-30)25-8-2-1-3-9-25/h4-5,10-15,22,25H,1-3,6-9,16-21H2
InChIKeyKCRWYMDZCWQGNF-UHFFFAOYSA-N
XLogP6.18
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole?
The IUPAC name of 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole (CID 56642432) is 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole.
What is the SMILES notation for 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole?
The canonical SMILES for 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole is Fc1ccc(-c2cn(CCCCN3CCN(C4CCCCC4)CC3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole?
The InChIKey is KCRWYMDZCWQGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3/c29-24-14-12-23(13-15-24)27-22-32(28-11-5-4-10-26(27)28)17-7-6-16-30-18-20-31(21-19-30)25-8-2-1-3-9-25/h4-5,10-15,22,25H,1-3,6-9,16-21H2.
What are the key properties of 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole?
1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole has a molecular weight of 433.62 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)indole is sourced from PubChem (CID 56642432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).