1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol

C23H23FN2O — CID 162755258

IUPAC1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol
SMILESC#CC1(O)CCN(Cc2ccccc2)CC1Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C23H23FN2O/c1-2-23(27)10-11-26(15-17-6-4-3-5-7-17)16-19(23)12-18-14-25-22-9-8-20(24)13-21(18)22/h1,3-9,13-14,19,25,27H,10-12,15-16H2
InChIKeyNSKSKQIUYXTIFL-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.74
Rot. Bonds4

About 1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol

1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol (PubChem CID 162755258) has the molecular formula C23H23FN2O and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol
PubChem CID162755258
Molecular FormulaC23H23FN2O
Molecular Weight362.45 g/mol
Exact Mass362.18
IUPAC Name1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol
SMILESC#CC1(O)CCN(Cc2ccccc2)CC1Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C23H23FN2O/c1-2-23(27)10-11-26(15-17-6-4-3-5-7-17)16-19(23)12-18-14-25-22-9-8-20(24)13-21(18)22/h1,3-9,13-14,19,25,27H,10-12,15-16H2
InChIKeyNSKSKQIUYXTIFL-UHFFFAOYSA-N
XLogP3.74
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol
CID 10407490
3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole
CID 10133399
(3S,4R)-3-benzyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-methylpiperidin-4-ol
CID 56752836
(3R,4S)-3-benzyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-methylpiperidin-4-ol
CID 133119318
3-[(4-benzylpiperazin-1-yl)methyl]-1H-indol-5-amine
CID 18894
(3R)-1-benzyl-4-(3,6-difluorocarbazol-9-yl)piperidin-3-ol
CID 118595150
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(naphthalen-2-ylsulfinylmethyl)piperidin-4-ol
CID 10366515
1-benzyl-4-(4-fluorophenyl)piperidin-4-ol;hydrochloride
CID 71627119
1-benzyl-4-(2,5-difluorophenyl)piperidin-4-amine
CID 164862876
5-fluoro-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
CID 96783850
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol?
The IUPAC name of 1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol (CID 162755258) is 1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol.
What is the SMILES notation for 1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol?
The canonical SMILES for 1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol is C#CC1(O)CCN(Cc2ccccc2)CC1Cc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol?
The InChIKey is NSKSKQIUYXTIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O/c1-2-23(27)10-11-26(15-17-6-4-3-5-7-17)16-19(23)12-18-14-25-22-9-8-20(24)13-21(18)22/h1,3-9,13-14,19,25,27H,10-12,15-16H2.
What are the key properties of 1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol?
1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol has a molecular weight of 362.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 162755258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).