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

C32H35F2N3O2S — CID 25024849

IUPACethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)nc1
InChIInChI=1S/C32H35F2N3O2S/c1-3-28-31(22-14-17-36(18-15-22)16-5-19-40-26-10-7-24(33)8-11-26)27-12-9-25(34)20-29(27)37(28)30-13-6-23(21-35-30)32(38)39-4-2/h6-13,20-22H,3-5,14-19H2,1-2H3
InChIKeyWCDMZYLZUNFULY-UHFFFAOYSA-N
MW563.71 g/mol
LogP7.40
Rot. Bonds10

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

ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate (PubChem CID 25024849) has the molecular formula C32H35F2N3O2S and a molecular weight of 563.71 g/mol. Its IUPAC name is ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate
PubChem CID25024849
Molecular FormulaC32H35F2N3O2S
Molecular Weight563.71 g/mol
Exact Mass563.24
IUPAC Nameethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)nc1
InChIInChI=1S/C32H35F2N3O2S/c1-3-28-31(22-14-17-36(18-15-22)16-5-19-40-26-10-7-24(33)8-11-26)27-12-9-25(34)20-29(27)37(28)30-13-6-23(21-35-30)32(38)39-4-2/h6-13,20-22H,3-5,14-19H2,1-2H3
InChIKeyWCDMZYLZUNFULY-UHFFFAOYSA-N
XLogP7.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate (CID 25024849) is ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)nc1.
What is the InChIKey of ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate?
The InChIKey is WCDMZYLZUNFULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O2S/c1-3-28-31(22-14-17-36(18-15-22)16-5-19-40-26-10-7-24(33)8-11-26)27-12-9-25(34)20-29(27)37(28)30-13-6-23(21-35-30)32(38)39-4-2/h6-13,20-22H,3-5,14-19H2,1-2H3.
What are the key properties of ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate?
ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate has a molecular weight of 563.71 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 25024849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).