4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol

C24H29FN2OS — CID 118721186

IUPAC4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol
SMILESCCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(O)cc2)CC1
InChIInChI=1S/C24H29FN2OS/c1-2-22-24(21-9-4-18(25)16-23(21)26-22)17-10-13-27(14-11-17)12-3-15-29-20-7-5-19(28)6-8-20/h4-9,16-17,26,28H,2-3,10-15H2,1H3
InChIKeyQULTXLKAKCQMRD-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.94
Rot. Bonds7

About 4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol

4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol (PubChem CID 118721186) has the molecular formula C24H29FN2OS and a molecular weight of 412.57 g/mol. Its IUPAC name is 4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol.

Molecular Properties

Compound Name4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol
PubChem CID118721186
Molecular FormulaC24H29FN2OS
Molecular Weight412.57 g/mol
Exact Mass412.20
IUPAC Name4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol
SMILESCCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(O)cc2)CC1
InChIInChI=1S/C24H29FN2OS/c1-2-22-24(21-9-4-18(25)16-23(21)26-22)17-10-13-27(14-11-17)12-3-15-29-20-7-5-19(28)6-8-20/h4-9,16-17,26,28H,2-3,10-15H2,1H3
InChIKeyQULTXLKAKCQMRD-UHFFFAOYSA-N
XLogP5.94
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol?
The IUPAC name of 4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol (CID 118721186) is 4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol.
What is the SMILES notation for 4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol?
The canonical SMILES for 4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol is CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(O)cc2)CC1.
What is the InChIKey of 4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol?
The InChIKey is QULTXLKAKCQMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2OS/c1-2-22-24(21-9-4-18(25)16-23(21)26-22)17-10-13-27(14-11-17)12-3-15-29-20-7-5-19(28)6-8-20/h4-9,16-17,26,28H,2-3,10-15H2,1H3.
What are the key properties of 4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol?
4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol has a molecular weight of 412.57 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol is sourced from PubChem (CID 118721186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).