5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole

C18H18FN3S — CID 11695567

IUPAC5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole
SMILESFc1ccc2[nH]cc(Sc3ccccc3N3CCNCC3)c2c1
InChIInChI=1S/C18H18FN3S/c19-13-5-6-15-14(11-13)18(12-21-15)23-17-4-2-1-3-16(17)22-9-7-20-8-10-22/h1-6,11-12,20-21H,7-10H2
InChIKeyPOCSMPIABSLFOC-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.87
Rot. Bonds3

About 5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole

5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole (PubChem CID 11695567) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is 5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole.

Molecular Properties

Compound Name5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole
PubChem CID11695567
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole
SMILESFc1ccc2[nH]cc(Sc3ccccc3N3CCNCC3)c2c1
InChIInChI=1S/C18H18FN3S/c19-13-5-6-15-14(11-13)18(12-21-15)23-17-4-2-1-3-16(17)22-9-7-20-8-10-22/h1-6,11-12,20-21H,7-10H2
InChIKeyPOCSMPIABSLFOC-UHFFFAOYSA-N
XLogP3.87
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole?
The IUPAC name of 5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole (CID 11695567) is 5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole.
What is the SMILES notation for 5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole?
The canonical SMILES for 5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole is Fc1ccc2[nH]cc(Sc3ccccc3N3CCNCC3)c2c1.
What is the InChIKey of 5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole?
The InChIKey is POCSMPIABSLFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c19-13-5-6-15-14(11-13)18(12-21-15)23-17-4-2-1-3-16(17)22-9-7-20-8-10-22/h1-6,11-12,20-21H,7-10H2.
What are the key properties of 5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole?
5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole has a molecular weight of 327.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole is sourced from PubChem (CID 11695567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).