2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole

C30H32F2N2S — CID 11952524

IUPAC2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C30H32F2N2S/c1-2-28-30(27-14-11-24(32)21-29(27)34(28)25-7-4-3-5-8-25)22-15-18-33(19-16-22)17-6-20-35-26-12-9-23(31)10-13-26/h3-5,7-14,21-22H,2,6,15-20H2,1H3
InChIKeyYWGYONXMCGHURW-UHFFFAOYSA-N
MW490.66 g/mol
LogP7.83
Rot. Bonds8

About 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole

2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole (PubChem CID 11952524) has the molecular formula C30H32F2N2S and a molecular weight of 490.66 g/mol. Its IUPAC name is 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole.

Molecular Properties

Compound Name2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole
PubChem CID11952524
Molecular FormulaC30H32F2N2S
Molecular Weight490.66 g/mol
Exact Mass490.23
IUPAC Name2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C30H32F2N2S/c1-2-28-30(27-14-11-24(32)21-29(27)34(28)25-7-4-3-5-8-25)22-15-18-33(19-16-22)17-6-20-35-26-12-9-23(31)10-13-26/h3-5,7-14,21-22H,2,6,15-20H2,1H3
InChIKeyYWGYONXMCGHURW-UHFFFAOYSA-N
XLogP7.83
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 57.83
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 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole?
The IUPAC name of 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole (CID 11952524) is 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole.
What is the SMILES notation for 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole?
The canonical SMILES for 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole is CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccccc1.
What is the InChIKey of 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole?
The InChIKey is YWGYONXMCGHURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2S/c1-2-28-30(27-14-11-24(32)21-29(27)34(28)25-7-4-3-5-8-25)22-15-18-33(19-16-22)17-6-20-35-26-12-9-23(31)10-13-26/h3-5,7-14,21-22H,2,6,15-20H2,1H3.
What are the key properties of 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole?
2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole has a molecular weight of 490.66 g/mol, XLogP of 7.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-phenylindole is sourced from PubChem (CID 11952524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).