1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one

C21H22N2O — CID 3040489

IUPAC1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one
SMILESO=C1CCN(Cc2ccccc2)CC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H22N2O/c24-21-10-11-23(14-16-6-2-1-3-7-16)15-18(21)12-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,22H,10-12,14-15H2
InChIKeyYDRMUTOHCRZGCL-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.80
Rot. Bonds4

About 1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one

1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one (PubChem CID 3040489) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one.

Molecular Properties

Compound Name1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one
PubChem CID3040489
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one
SMILESO=C1CCN(Cc2ccccc2)CC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H22N2O/c24-21-10-11-23(14-16-6-2-1-3-7-16)15-18(21)12-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,22H,10-12,14-15H2
InChIKeyYDRMUTOHCRZGCL-UHFFFAOYSA-N
XLogP3.80
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one?
The IUPAC name of 1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one (CID 3040489) is 1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one.
What is the SMILES notation for 1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one?
The canonical SMILES for 1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one is O=C1CCN(Cc2ccccc2)CC1Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one?
The InChIKey is YDRMUTOHCRZGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c24-21-10-11-23(14-16-6-2-1-3-7-16)15-18(21)12-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,22H,10-12,14-15H2.
What are the key properties of 1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one?
1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one has a molecular weight of 318.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one is sourced from PubChem (CID 3040489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).