(E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one

C28H30N4O2 — CID 59170912

About (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one

(E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 59170912) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one
• PubChem CID: 59170912
• Molecular Formula: C28H30N4O2
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.24
• IUPAC Name: (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one
• SMILES: CCOc1cc(/C=C/C(=O)N2CCC(n3ccc4ccccc43)CC2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C28H30N4O2/c1-3-34-27-18-22(8-10-26(27)31-19-21(2)29-20-31)9-11-28(33)30-15-13-24(14-16-30)32-17-12-23-6-4-5-7-25(23)32/h4-12,17-20,24H,3,13-16H2,1-2H3/b11-9+
• InChIKey: SNKLRLLTSTUCGH-PKNBQFBNSA-N
• XLogP: 5.41
• TPSA: 52.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one (CID 59170912) is (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)N2CCC(n3ccc4ccccc43)CC2)ccc1-n1cnc(C)c1.

What is the InChIKey of (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one?

The InChIKey is SNKLRLLTSTUCGH-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-3-34-27-18-22(8-10-26(27)31-19-21(2)29-20-31)9-11-28(33)30-15-13-24(14-16-30)32-17-12-23-6-4-5-7-25(23)32/h4-12,17-20,24H,3,13-16H2,1-2H3/b11-9+.

What are the key properties of (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one?

(E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 454.57 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 59170912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).