4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole

C21H23ClFN3S — CID 10111811

IUPAC4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole
SMILESFc1ccc(SCCCN2CCN(c3cccc4[nH]ccc34)CC2)c(Cl)c1
InChIInChI=1S/C21H23ClFN3S/c22-18-15-16(23)5-6-21(18)27-14-2-9-25-10-12-26(13-11-25)20-4-1-3-19-17(20)7-8-24-19/h1,3-8,15,24H,2,9-14H2
InChIKeyKNNSBNLPVAFBPS-UHFFFAOYSA-N
MW403.95 g/mol
LogP5.26
Rot. Bonds6

About 4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole

4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole (PubChem CID 10111811) has the molecular formula C21H23ClFN3S and a molecular weight of 403.95 g/mol. Its IUPAC name is 4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole.

Molecular Properties

Compound Name4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole
PubChem CID10111811
Molecular FormulaC21H23ClFN3S
Molecular Weight403.95 g/mol
Exact Mass403.13
IUPAC Name4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole
SMILESFc1ccc(SCCCN2CCN(c3cccc4[nH]ccc34)CC2)c(Cl)c1
InChIInChI=1S/C21H23ClFN3S/c22-18-15-16(23)5-6-21(18)27-14-2-9-25-10-12-26(13-11-25)20-4-1-3-19-17(20)7-8-24-19/h1,3-8,15,24H,2,9-14H2
InChIKeyKNNSBNLPVAFBPS-UHFFFAOYSA-N
XLogP5.26
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole?
The IUPAC name of 4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole (CID 10111811) is 4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole.
What is the SMILES notation for 4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole?
The canonical SMILES for 4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole is Fc1ccc(SCCCN2CCN(c3cccc4[nH]ccc34)CC2)c(Cl)c1.
What is the InChIKey of 4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole?
The InChIKey is KNNSBNLPVAFBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3S/c22-18-15-16(23)5-6-21(18)27-14-2-9-25-10-12-26(13-11-25)20-4-1-3-19-17(20)7-8-24-19/h1,3-8,15,24H,2,9-14H2.
What are the key properties of 4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole?
4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole has a molecular weight of 403.95 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]-1H-indole is sourced from PubChem (CID 10111811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).