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

C23H26F2N2S — CID 118721189

IUPAC6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole
SMILESCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26F2N2S/c1-16-23(21-8-5-19(25)15-22(21)26-16)17-9-12-27(13-10-17)11-2-14-28-20-6-3-18(24)4-7-20/h3-8,15,17,26H,2,9-14H2,1H3
InChIKeyOVVLDNUJGJJFNW-UHFFFAOYSA-N
MW400.54 g/mol
LogP6.12
Rot. Bonds6

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

6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole (PubChem CID 118721189) has the molecular formula C23H26F2N2S and a molecular weight of 400.54 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole
PubChem CID118721189
Molecular FormulaC23H26F2N2S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole
SMILESCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26F2N2S/c1-16-23(21-8-5-19(25)15-22(21)26-16)17-9-12-27(13-10-17)11-2-14-28-20-6-3-18(24)4-7-20/h3-8,15,17,26H,2,9-14H2,1H3
InChIKeyOVVLDNUJGJJFNW-UHFFFAOYSA-N
XLogP6.12
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-2-methyl-1H-indole?
The IUPAC name of 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole (CID 118721189) is 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole.
What is the SMILES notation for 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole?
The canonical SMILES for 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole is Cc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1.
What is the InChIKey of 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole?
The InChIKey is OVVLDNUJGJJFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2S/c1-16-23(21-8-5-19(25)15-22(21)26-16)17-9-12-27(13-10-17)11-2-14-28-20-6-3-18(24)4-7-20/h3-8,15,17,26H,2,9-14H2,1H3.
What are the key properties of 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole?
6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole has a molecular weight of 400.54 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole is sourced from PubChem (CID 118721189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).