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

C25H28F2N2O2S — CID 118721192

IUPACethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C25H28F2N2O2S/c1-2-31-25(30)24-23(21-9-6-19(27)16-22(21)28-24)17-10-13-29(14-11-17)12-3-15-32-20-7-4-18(26)5-8-20/h4-9,16-17,28H,2-3,10-15H2,1H3
InChIKeyZDNRSFQTWFIIDN-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.98
Rot. Bonds8

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

ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate (PubChem CID 118721192) has the molecular formula C25H28F2N2O2S and a molecular weight of 458.57 g/mol. Its IUPAC name is ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate
PubChem CID118721192
Molecular FormulaC25H28F2N2O2S
Molecular Weight458.57 g/mol
Exact Mass458.18
IUPAC Nameethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C25H28F2N2O2S/c1-2-31-25(30)24-23(21-9-6-19(27)16-22(21)28-24)17-10-13-29(14-11-17)12-3-15-32-20-7-4-18(26)5-8-20/h4-9,16-17,28H,2-3,10-15H2,1H3
InChIKeyZDNRSFQTWFIIDN-UHFFFAOYSA-N
XLogP5.98
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate (CID 118721192) is ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate?
The InChIKey is ZDNRSFQTWFIIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O2S/c1-2-31-25(30)24-23(21-9-6-19(27)16-22(21)28-24)17-10-13-29(14-11-17)12-3-15-32-20-7-4-18(26)5-8-20/h4-9,16-17,28H,2-3,10-15H2,1H3.
What are the key properties of ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate?
ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate has a molecular weight of 458.57 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 118721192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).