5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole

C24H26N2 — CID 10641073

IUPAC5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole
SMILESC(#Cc1ccc2[nH]ccc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H26N2/c1-2-6-20(7-3-1)18-22-12-16-26(17-13-22)15-5-4-8-21-9-10-24-23(19-21)11-14-25-24/h1-3,6-7,9-11,14,19,22,25H,5,12-13,15-18H2
InChIKeyILABISIOLQXNHJ-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.86
Rot. Bonds4

About 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole

5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole (PubChem CID 10641073) has the molecular formula C24H26N2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole.

Molecular Properties

Compound Name5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole
PubChem CID10641073
Molecular FormulaC24H26N2
Molecular Weight342.49 g/mol
Exact Mass342.21
IUPAC Name5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole
SMILESC(#Cc1ccc2[nH]ccc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H26N2/c1-2-6-20(7-3-1)18-22-12-16-26(17-13-22)15-5-4-8-21-9-10-24-23(19-21)11-14-25-24/h1-3,6-7,9-11,14,19,22,25H,5,12-13,15-18H2
InChIKeyILABISIOLQXNHJ-UHFFFAOYSA-N
XLogP4.86
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole?
The IUPAC name of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole (CID 10641073) is 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole.
What is the SMILES notation for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole?
The canonical SMILES for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole is C(#Cc1ccc2[nH]ccc2c1)CCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole?
The InChIKey is ILABISIOLQXNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2/c1-2-6-20(7-3-1)18-22-12-16-26(17-13-22)15-5-4-8-21-9-10-24-23(19-21)11-14-25-24/h1-3,6-7,9-11,14,19,22,25H,5,12-13,15-18H2.
What are the key properties of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole?
5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole has a molecular weight of 342.49 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indole is sourced from PubChem (CID 10641073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).