1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole

C28H37N3 — CID 56642429

IUPAC1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole
SMILESc1ccc(-c2cn(CCCCN3CCN(C4CCCCC4)CC3)c3ccccc23)cc1
InChIInChI=1S/C28H37N3/c1-3-11-24(12-4-1)27-23-31(28-16-8-7-15-26(27)28)18-10-9-17-29-19-21-30(22-20-29)25-13-5-2-6-14-25/h1,3-4,7-8,11-12,15-16,23,25H,2,5-6,9-10,13-14,17-22H2
InChIKeyXQHZYDSGAKUASD-UHFFFAOYSA-N
MW415.62 g/mol
LogP6.04
Rot. Bonds7

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

1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole (PubChem CID 56642429) has the molecular formula C28H37N3 and a molecular weight of 415.62 g/mol. Its IUPAC name is 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole.

Molecular Properties

Compound Name1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole
PubChem CID56642429
Molecular FormulaC28H37N3
Molecular Weight415.62 g/mol
Exact Mass415.30
IUPAC Name1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole
SMILESc1ccc(-c2cn(CCCCN3CCN(C4CCCCC4)CC3)c3ccccc23)cc1
InChIInChI=1S/C28H37N3/c1-3-11-24(12-4-1)27-23-31(28-16-8-7-15-26(27)28)18-10-9-17-29-19-21-30(22-20-29)25-13-5-2-6-14-25/h1,3-4,7-8,11-12,15-16,23,25H,2,5-6,9-10,13-14,17-22H2
InChIKeyXQHZYDSGAKUASD-UHFFFAOYSA-N
XLogP6.04
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.04
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-phenylindole?
The IUPAC name of 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole (CID 56642429) is 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole.
What is the SMILES notation for 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole?
The canonical SMILES for 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole is c1ccc(-c2cn(CCCCN3CCN(C4CCCCC4)CC3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole?
The InChIKey is XQHZYDSGAKUASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3/c1-3-11-24(12-4-1)27-23-31(28-16-8-7-15-26(27)28)18-10-9-17-29-19-21-30(22-20-29)25-13-5-2-6-14-25/h1,3-4,7-8,11-12,15-16,23,25H,2,5-6,9-10,13-14,17-22H2.
What are the key properties of 1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole?
1-[4-(4-cyclohexylpiperazin-1-yl)butyl]-3-phenylindole has a molecular weight of 415.62 g/mol, XLogP of 6.04, 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-phenylindole is sourced from PubChem (CID 56642429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).