3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole

C24H29FN2 — CID 10133399

IUPAC3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(CCCCN3CCC[C@@H](Cc4ccccc4)C3)c2c1
InChIInChI=1S/C24H29FN2/c25-22-11-12-24-23(16-22)21(17-26-24)10-4-5-13-27-14-6-9-20(18-27)15-19-7-2-1-3-8-19/h1-3,7-8,11-12,16-17,20,26H,4-6,9-10,13-15,18H2/t20-/m0/s1
InChIKeyCPIJNSLMQSHCKY-FQEVSTJZSA-N
MW364.51 g/mol
LogP5.58
Rot. Bonds7

About 3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole

3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole (PubChem CID 10133399) has the molecular formula C24H29FN2 and a molecular weight of 364.51 g/mol. Its IUPAC name is 3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole
PubChem CID10133399
Molecular FormulaC24H29FN2
Molecular Weight364.51 g/mol
Exact Mass364.23
IUPAC Name3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(CCCCN3CCC[C@@H](Cc4ccccc4)C3)c2c1
InChIInChI=1S/C24H29FN2/c25-22-11-12-24-23(16-22)21(17-26-24)10-4-5-13-27-14-6-9-20(18-27)15-19-7-2-1-3-8-19/h1-3,7-8,11-12,16-17,20,26H,4-6,9-10,13-15,18H2/t20-/m0/s1
InChIKeyCPIJNSLMQSHCKY-FQEVSTJZSA-N
XLogP5.58
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole
CID 70065387
3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole
CID 18330282
[3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70064532
[1-[3-(5-fluoro-1H-indol-3-yl)propyl]azetidin-3-yl]methanamine
CID 71151627
1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one
CID 18330255
5-fluoro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole;hydrochloride
CID 10475148
3-[4-[3-(2-fluorophenyl)piperidin-1-yl]butyl]-1H-indole
CID 70044838
5-fluoro-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1H-indole
CID 90469348
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
3-[4-[3-(3-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indol-5-ol
CID 70044177
3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
CID 67856502
3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 177378521

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole?
The IUPAC name of 3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole (CID 10133399) is 3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole is Fc1ccc2[nH]cc(CCCCN3CCC[C@@H](Cc4ccccc4)C3)c2c1.
What is the InChIKey of 3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole?
The InChIKey is CPIJNSLMQSHCKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29FN2/c25-22-11-12-24-23(16-22)21(17-26-24)10-4-5-13-27-14-6-9-20(18-27)15-19-7-2-1-3-8-19/h1-3,7-8,11-12,16-17,20,26H,4-6,9-10,13-15,18H2/t20-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole?
3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole has a molecular weight of 364.51 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole is sourced from PubChem (CID 10133399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).