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

C28H29F2N3 — CID 10252949

IUPAC1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole
SMILESFc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C28H29F2N3/c29-23-8-12-25(13-9-23)32-19-17-31(18-20-32)16-4-3-5-22-21-33(26-14-10-24(30)11-15-26)28-7-2-1-6-27(22)28/h1-2,6-15,21H,3-5,16-20H2
InChIKeyNSJANYUTRNGXRW-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.05
Rot. Bonds7

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

1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole (PubChem CID 10252949) has the molecular formula C28H29F2N3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole
PubChem CID10252949
Molecular FormulaC28H29F2N3
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole
SMILESFc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C28H29F2N3/c29-23-8-12-25(13-9-23)32-19-17-31(18-20-32)16-4-3-5-22-21-33(26-14-10-24(30)11-15-26)28-7-2-1-6-27(22)28/h1-2,6-15,21H,3-5,16-20H2
InChIKeyNSJANYUTRNGXRW-UHFFFAOYSA-N
XLogP6.05
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.05
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-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole (CID 10252949) is 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole is Fc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole?
The InChIKey is NSJANYUTRNGXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3/c29-23-8-12-25(13-9-23)32-19-17-31(18-20-32)16-4-3-5-22-21-33(26-14-10-24(30)11-15-26)28-7-2-1-6-27(22)28/h1-2,6-15,21H,3-5,16-20H2.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole?
1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole has a molecular weight of 445.56 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole is sourced from PubChem (CID 10252949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).