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

C32H35F2N3O2S — CID 118721203

IUPACethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)c1
InChIInChI=1S/C32H35F2N3O2S/c1-3-28-31(22-13-17-36(18-14-22)16-5-19-40-26-9-6-24(33)7-10-26)27-11-8-25(34)21-29(27)37(28)30-20-23(12-15-35-30)32(38)39-4-2/h6-12,15,20-22H,3-5,13-14,16-19H2,1-2H3
InChIKeyVJUTWTGDFJIQRL-UHFFFAOYSA-N
MW563.71 g/mol
LogP7.40
Rot. Bonds10

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

ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate (PubChem CID 118721203) has the molecular formula C32H35F2N3O2S and a molecular weight of 563.71 g/mol. Its IUPAC name is ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate
PubChem CID118721203
Molecular FormulaC32H35F2N3O2S
Molecular Weight563.71 g/mol
Exact Mass563.24
IUPAC Nameethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)c1
InChIInChI=1S/C32H35F2N3O2S/c1-3-28-31(22-13-17-36(18-14-22)16-5-19-40-26-9-6-24(33)7-10-26)27-11-8-25(34)21-29(27)37(28)30-20-23(12-15-35-30)32(38)39-4-2/h6-12,15,20-22H,3-5,13-14,16-19H2,1-2H3
InChIKeyVJUTWTGDFJIQRL-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 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate (CID 118721203) is ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)c1.
What is the InChIKey of ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate?
The InChIKey is VJUTWTGDFJIQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O2S/c1-3-28-31(22-13-17-36(18-14-22)16-5-19-40-26-9-6-24(33)7-10-26)27-11-8-25(34)21-29(27)37(28)30-20-23(12-15-35-30)32(38)39-4-2/h6-12,15,20-22H,3-5,13-14,16-19H2,1-2H3.
What are the key properties of ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate?
ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-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 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 118721203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).