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

C29H31F2N3S — CID 25024652

IUPAC2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccccn1
InChIInChI=1S/C29H31F2N3S/c1-2-26-29(25-12-9-23(31)20-27(25)34(26)28-6-3-4-15-32-28)21-13-17-33(18-14-21)16-5-19-35-24-10-7-22(30)8-11-24/h3-4,6-12,15,20-21H,2,5,13-14,16-19H2,1H3
InChIKeyMAUAANOZNAERHK-UHFFFAOYSA-N
MW491.65 g/mol
LogP7.23
Rot. Bonds8

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

2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole (PubChem CID 25024652) has the molecular formula C29H31F2N3S and a molecular weight of 491.65 g/mol. Its IUPAC name is 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole.

Molecular Properties

Compound Name2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole
PubChem CID25024652
Molecular FormulaC29H31F2N3S
Molecular Weight491.65 g/mol
Exact Mass491.22
IUPAC Name2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccccn1
InChIInChI=1S/C29H31F2N3S/c1-2-26-29(25-12-9-23(31)20-27(25)34(26)28-6-3-4-15-32-28)21-13-17-33(18-14-21)16-5-19-35-24-10-7-22(30)8-11-24/h3-4,6-12,15,20-21H,2,5,13-14,16-19H2,1H3
InChIKeyMAUAANOZNAERHK-UHFFFAOYSA-N
XLogP7.23
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(pyrimidin-5-yl)-1H-indole
CID 52942395
4-[5-(4-Fluorophenyl)-3-(3-phenylsulfanylpropyl)imidazol-4-yl]pyridine
CID 10668078
1-Methyl-3-{4-[2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-1H-indole
CID 10692505
2-Ethyl-6-fluoro-3-{1-[3-(4-fluorophenylsulfanyl)-propyl]-piperidin-4-YL}-1-phenyl-1H-indole
CID 11952524
2-[[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 14013470
6-[4-(1-Benzylindol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 44186184
2-Ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-methylindole
CID 57718829
7-(2-cyclohexylethyl)-6-((pyridin-4-yloxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44568770
3-[(4-Phenylpiperazin-1-yl)methyl]-1-pyridin-2-ylindole
CID 76336182
2-[2-Ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylic acid
CID 118721202
4-(4,4-Difluoropiperidin-1-yl)-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-c]quinoline
CID 168269453
4-(4,4-Difluoropiperidin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]quinoline
CID 168280493

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole?
The IUPAC name of 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole (CID 25024652) is 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole.
What is the SMILES notation for 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole?
The canonical SMILES for 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole is CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccccn1.
What is the InChIKey of 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole?
The InChIKey is MAUAANOZNAERHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3S/c1-2-26-29(25-12-9-23(31)20-27(25)34(26)28-6-3-4-15-32-28)21-13-17-33(18-14-21)16-5-19-35-24-10-7-22(30)8-11-24/h3-4,6-12,15,20-21H,2,5,13-14,16-19H2,1H3.
What are the key properties of 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole?
2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-pyridin-2-ylindole has a molecular weight of 491.65 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-pyridin-2-ylindole is sourced from PubChem (CID 25024652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).