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

C28H29F2N3 — CID 56642433

IUPAC3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole
SMILESFc1ccc(-c2cn(CCCCN3CCN(c4ccc(F)cc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C28H29F2N3/c29-23-9-7-22(8-10-23)27-21-33(28-6-2-1-5-26(27)28)16-4-3-15-31-17-19-32(20-18-31)25-13-11-24(30)12-14-25/h1-2,5-14,21H,3-4,15-20H2
InChIKeyCMLNSXADDBXCGP-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.19
Rot. Bonds7

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

3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole (PubChem CID 56642433) has the molecular formula C28H29F2N3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole
PubChem CID56642433
Molecular FormulaC28H29F2N3
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole
SMILESFc1ccc(-c2cn(CCCCN3CCN(c4ccc(F)cc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C28H29F2N3/c29-23-9-7-22(8-10-23)27-21-33(28-6-2-1-5-26(27)28)16-4-3-15-31-17-19-32(20-18-31)25-13-11-24(30)12-14-25/h1-2,5-14,21H,3-4,15-20H2
InChIKeyCMLNSXADDBXCGP-UHFFFAOYSA-N
XLogP6.19
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 ≤ 56.19
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 3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole (CID 56642433) is 3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole is Fc1ccc(-c2cn(CCCCN3CCN(c4ccc(F)cc4)CC3)c3ccccc23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole?
The InChIKey is CMLNSXADDBXCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3/c29-23-9-7-22(8-10-23)27-21-33(28-6-2-1-5-26(27)28)16-4-3-15-31-17-19-32(20-18-31)25-13-11-24(30)12-14-25/h1-2,5-14,21H,3-4,15-20H2.
What are the key properties of 3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole?
3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole has a molecular weight of 445.56 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole is sourced from PubChem (CID 56642433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).