[6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol

C23H26F2N2OS — CID 118721190

IUPAC[6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol
SMILESOCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26F2N2OS/c24-17-2-5-19(6-3-17)29-13-1-10-27-11-8-16(9-12-27)23-20-7-4-18(25)14-21(20)26-22(23)15-28/h2-7,14,16,26,28H,1,8-13,15H2
InChIKeyDTLONXZATYJNCF-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.30
Rot. Bonds7

About [6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol

[6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol (PubChem CID 118721190) has the molecular formula C23H26F2N2OS and a molecular weight of 416.54 g/mol. Its IUPAC name is [6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol.

Molecular Properties

Compound Name[6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol
PubChem CID118721190
Molecular FormulaC23H26F2N2OS
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name[6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol
SMILESOCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26F2N2OS/c24-17-2-5-19(6-3-17)29-13-1-10-27-11-8-16(9-12-27)23-20-7-4-18(25)14-21(20)26-22(23)15-28/h2-7,14,16,26,28H,1,8-13,15H2
InChIKeyDTLONXZATYJNCF-UHFFFAOYSA-N
XLogP5.30
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol?
The IUPAC name of [6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol (CID 118721190) is [6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol.
What is the SMILES notation for [6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol?
The canonical SMILES for [6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol is OCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1.
What is the InChIKey of [6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol?
The InChIKey is DTLONXZATYJNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2OS/c24-17-2-5-19(6-3-17)29-13-1-10-27-11-8-16(9-12-27)23-20-7-4-18(25)14-21(20)26-22(23)15-28/h2-7,14,16,26,28H,1,8-13,15H2.
What are the key properties of [6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol?
[6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol has a molecular weight of 416.54 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol is sourced from PubChem (CID 118721190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).