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

C25H31FN2OS — CID 118721197

IUPAC2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole
SMILESCCc1[nH]c2cc(OC)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN2OS/c1-3-23-25(22-10-7-20(29-2)17-24(22)27-23)18-11-14-28(15-12-18)13-4-16-30-21-8-5-19(26)6-9-21/h5-10,17-18,27H,3-4,11-16H2,1-2H3
InChIKeyLQECSCQKFZFLPJ-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.24
Rot. Bonds8

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

2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole (PubChem CID 118721197) has the molecular formula C25H31FN2OS and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole.

Molecular Properties

Compound Name2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole
PubChem CID118721197
Molecular FormulaC25H31FN2OS
Molecular Weight426.60 g/mol
Exact Mass426.21
IUPAC Name2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole
SMILESCCc1[nH]c2cc(OC)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN2OS/c1-3-23-25(22-10-7-20(29-2)17-24(22)27-23)18-11-14-28(15-12-18)13-4-16-30-21-8-5-19(26)6-9-21/h5-10,17-18,27H,3-4,11-16H2,1-2H3
InChIKeyLQECSCQKFZFLPJ-UHFFFAOYSA-N
XLogP6.24
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.24
H-Bond Donors ≤ 51
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 2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole?
The IUPAC name of 2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole (CID 118721197) is 2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole.
What is the SMILES notation for 2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole?
The canonical SMILES for 2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole is CCc1[nH]c2cc(OC)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1.
What is the InChIKey of 2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole?
The InChIKey is LQECSCQKFZFLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2OS/c1-3-23-25(22-10-7-20(29-2)17-24(22)27-23)18-11-14-28(15-12-18)13-4-16-30-21-8-5-19(26)6-9-21/h5-10,17-18,27H,3-4,11-16H2,1-2H3.
What are the key properties of 2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole?
2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole has a molecular weight of 426.60 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole is sourced from PubChem (CID 118721197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).