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

C30H33F2N3OS — CID 25024450

IUPAC2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-(3-methoxy-2-pyridinyl)indole
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ncccc1OC
InChIInChI=1S/C30H33F2N3OS/c1-3-26-29(21-13-17-34(18-14-21)16-5-19-37-24-10-7-22(31)8-11-24)25-12-9-23(32)20-27(25)35(26)30-28(36-2)6-4-15-33-30/h4,6-12,15,20-21H,3,5,13-14,16-19H2,1-2H3
InChIKeyOLNXSQSGXDOBSE-UHFFFAOYSA-N
MW521.68 g/mol
LogP7.24
Rot. Bonds9

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

2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-(3-methoxy-2-pyridinyl)indole (PubChem CID 25024450) has the molecular formula C30H33F2N3OS and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-(3-methoxy-2-pyridinyl)indole.

Molecular Properties

Compound Name2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-(3-methoxy-2-pyridinyl)indole
PubChem CID25024450
Molecular FormulaC30H33F2N3OS
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-(3-methoxy-2-pyridinyl)indole
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ncccc1OC
InChIInChI=1S/C30H33F2N3OS/c1-3-26-29(21-13-17-34(18-14-21)16-5-19-37-24-10-7-22(31)8-11-24)25-12-9-23(32)20-27(25)35(26)30-28(36-2)6-4-15-33-30/h4,6-12,15,20-21H,3,5,13-14,16-19H2,1-2H3
InChIKeyOLNXSQSGXDOBSE-UHFFFAOYSA-N
XLogP7.24
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methoxy-2-pyridinyl)indole?
The IUPAC name of 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-(3-methoxy-2-pyridinyl)indole (CID 25024450) is 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-(3-methoxy-2-pyridinyl)indole.
What is the SMILES notation for 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-(3-methoxy-2-pyridinyl)indole?
The canonical SMILES for 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-(3-methoxy-2-pyridinyl)indole is CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ncccc1OC.
What is the InChIKey of 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-(3-methoxy-2-pyridinyl)indole?
The InChIKey is OLNXSQSGXDOBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3OS/c1-3-26-29(21-13-17-34(18-14-21)16-5-19-37-24-10-7-22(31)8-11-24)25-12-9-23(32)20-27(25)35(26)30-28(36-2)6-4-15-33-30/h4,6-12,15,20-21H,3,5,13-14,16-19H2,1-2H3.
What are the key properties of 2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-(3-methoxy-2-pyridinyl)indole?
2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-(3-methoxy-2-pyridinyl)indole has a molecular weight of 521.68 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-(3-methoxy-2-pyridinyl)indole is sourced from PubChem (CID 25024450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).