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

C25H32N2 — CID 70065387

IUPAC3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole
SMILESCc1ccc2[nH]cc(CCCCN3CCCC(Cc4ccccc4)C3)c2c1
InChIInChI=1S/C25H32N2/c1-20-12-13-25-24(16-20)23(18-26-25)11-5-6-14-27-15-7-10-22(19-27)17-21-8-3-2-4-9-21/h2-4,8-9,12-13,16,18,22,26H,5-7,10-11,14-15,17,19H2,1H3
InChIKeyXOQJXHNWVDRWIK-UHFFFAOYSA-N
MW360.55 g/mol
LogP5.75
Rot. Bonds7

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

3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole (PubChem CID 70065387) has the molecular formula C25H32N2 and a molecular weight of 360.55 g/mol. Its IUPAC name is 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole.

Molecular Properties

Compound Name3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole
PubChem CID70065387
Molecular FormulaC25H32N2
Molecular Weight360.55 g/mol
Exact Mass360.26
IUPAC Name3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole
SMILESCc1ccc2[nH]cc(CCCCN3CCCC(Cc4ccccc4)C3)c2c1
InChIInChI=1S/C25H32N2/c1-20-12-13-25-24(16-20)23(18-26-25)11-5-6-14-27-15-7-10-22(19-27)17-21-8-3-2-4-9-21/h2-4,8-9,12-13,16,18,22,26H,5-7,10-11,14-15,17,19H2,1H3
InChIKeyXOQJXHNWVDRWIK-UHFFFAOYSA-N
XLogP5.75
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.55
LogP ≤ 55.75
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-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole
CID 10133399
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-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one
CID 18330255
3-[4-[3-(3-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indol-5-ol
CID 70044177
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
3-[4-[3-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19786740
3-[4-[3-(2-fluorophenyl)piperidin-1-yl]butyl]-1H-indole
CID 70044838
3-benzyl-1-octylpyrrolidine
CID 58576677
3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-5-methyl-1H-indole
CID 19848863
3-[4-(4-phenylpiperidin-1-yl)butyl]-5-(trifluoromethyl)-1H-indole
CID 70542429
3-[3-[3-(3-methoxyphenyl)piperidin-1-yl]propyl]-1H-indole
CID 70046463

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole?
The IUPAC name of 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole (CID 70065387) is 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole.
What is the SMILES notation for 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole?
The canonical SMILES for 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole is Cc1ccc2[nH]cc(CCCCN3CCCC(Cc4ccccc4)C3)c2c1.
What is the InChIKey of 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole?
The InChIKey is XOQJXHNWVDRWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2/c1-20-12-13-25-24(16-20)23(18-26-25)11-5-6-14-27-15-7-10-22(19-27)17-21-8-3-2-4-9-21/h2-4,8-9,12-13,16,18,22,26H,5-7,10-11,14-15,17,19H2,1H3.
What are the key properties of 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole?
3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole has a molecular weight of 360.55 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole is sourced from PubChem (CID 70065387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).