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

C32H34F2N2O2S — CID 118721201

IUPAC4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H34F2N2O2S/c1-2-29-31(23-14-17-35(18-15-23)16-3-19-39-27-11-8-25(33)9-12-27)28-13-10-26(34)20-30(28)36(29)21-22-4-6-24(7-5-22)32(37)38/h4-13,20,23H,2-3,14-19,21H2,1H3,(H,37,38)
InChIKeyZQJAWBVNTLAXOW-UHFFFAOYSA-N
MW548.70 g/mol
LogP7.59
Rot. Bonds10

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

4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 118721201) has the molecular formula C32H34F2N2O2S and a molecular weight of 548.70 g/mol. Its IUPAC name is 4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid
PubChem CID118721201
Molecular FormulaC32H34F2N2O2S
Molecular Weight548.70 g/mol
Exact Mass548.23
IUPAC Name4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H34F2N2O2S/c1-2-29-31(23-14-17-35(18-15-23)16-3-19-39-27-11-8-25(33)9-12-27)28-13-10-26(34)20-30(28)36(29)21-22-4-6-24(7-5-22)32(37)38/h4-13,20,23H,2-3,14-19,21H2,1H3,(H,37,38)
InChIKeyZQJAWBVNTLAXOW-UHFFFAOYSA-N
XLogP7.59
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 57.59
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 4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid (CID 118721201) is 4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid is CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is ZQJAWBVNTLAXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N2O2S/c1-2-29-31(23-14-17-35(18-15-23)16-3-19-39-27-11-8-25(33)9-12-27)28-13-10-26(34)20-30(28)36(29)21-22-4-6-24(7-5-22)32(37)38/h4-13,20,23H,2-3,14-19,21H2,1H3,(H,37,38).
What are the key properties of 4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid?
4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 548.70 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118721201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).