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

C33H36F2N2O2S — CID 11952582

IUPACethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)c1
InChIInChI=1S/C33H36F2N2O2S/c1-3-30-32(23-15-18-36(19-16-23)17-6-20-40-28-12-9-25(34)10-13-28)29-14-11-26(35)22-31(29)37(30)27-8-5-7-24(21-27)33(38)39-4-2/h5,7-14,21-23H,3-4,6,15-20H2,1-2H3
InChIKeyYFSHNDRPXQUUMG-UHFFFAOYSA-N
MW562.73 g/mol
LogP8.01
Rot. Bonds10

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

ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate (PubChem CID 11952582) has the molecular formula C33H36F2N2O2S and a molecular weight of 562.73 g/mol. Its IUPAC name is ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate
PubChem CID11952582
Molecular FormulaC33H36F2N2O2S
Molecular Weight562.73 g/mol
Exact Mass562.25
IUPAC Nameethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)c1
InChIInChI=1S/C33H36F2N2O2S/c1-3-30-32(23-15-18-36(19-16-23)17-6-20-40-28-12-9-25(34)10-13-28)29-14-11-26(35)22-31(29)37(30)27-8-5-7-24(21-27)33(38)39-4-2/h5,7-14,21-23H,3-4,6,15-20H2,1-2H3
InChIKeyYFSHNDRPXQUUMG-UHFFFAOYSA-N
XLogP8.01
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate?
The IUPAC name of ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate (CID 11952582) is ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)c1.
What is the InChIKey of ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate?
The InChIKey is YFSHNDRPXQUUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N2O2S/c1-3-30-32(23-15-18-36(19-16-23)17-6-20-40-28-12-9-25(34)10-13-28)29-14-11-26(35)22-31(29)37(30)27-8-5-7-24(21-27)33(38)39-4-2/h5,7-14,21-23H,3-4,6,15-20H2,1-2H3.
What are the key properties of ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate?
ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate has a molecular weight of 562.73 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate is sourced from PubChem (CID 11952582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).