(3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one

C28H26N2O — CID 5471833

IUPAC(3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one
SMILESO=C1CCN(Cc2ccccc2)C/C1=C\c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H26N2O/c31-28-15-16-29(18-22-9-3-1-4-10-22)20-25(28)17-24-21-30(19-23-11-5-2-6-12-23)27-14-8-7-13-26(24)27/h1-14,17,21H,15-16,18-20H2/b25-17+
InChIKeyAGGJZIDVFGCZJK-KOEQRZSOSA-N
MW406.53 g/mol
LogP5.55
Rot. Bonds5

About (3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one

(3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one (PubChem CID 5471833) has the molecular formula C28H26N2O and a molecular weight of 406.53 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one
PubChem CID5471833
Molecular FormulaC28H26N2O
Molecular Weight406.53 g/mol
Exact Mass406.20
IUPAC Name(3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one
SMILESO=C1CCN(Cc2ccccc2)C/C1=C\c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H26N2O/c31-28-15-16-29(18-22-9-3-1-4-10-22)20-25(28)17-24-21-30(19-23-11-5-2-6-12-23)27-14-8-7-13-26(24)27/h1-14,17,21H,15-16,18-20H2/b25-17+
InChIKeyAGGJZIDVFGCZJK-KOEQRZSOSA-N
XLogP5.55
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one?
The IUPAC name of (3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one (CID 5471833) is (3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one?
The canonical SMILES for (3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one is O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one?
The InChIKey is AGGJZIDVFGCZJK-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H26N2O/c31-28-15-16-29(18-22-9-3-1-4-10-22)20-25(28)17-24-21-30(19-23-11-5-2-6-12-23)27-14-8-7-13-26(24)27/h1-14,17,21H,15-16,18-20H2/b25-17+.
What are the key properties of (3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one?
(3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one has a molecular weight of 406.53 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(1-benzylindol-3-yl)methylidene]piperidin-4-one is sourced from PubChem (CID 5471833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).