12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one

C25H26N2O — CID 166835311

About 12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one

12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one (PubChem CID 166835311) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one.

Molecular Properties

• Compound Name: 12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one
• PubChem CID: 166835311
• Molecular Formula: C25H26N2O
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.20
• IUPAC Name: 12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one
• SMILES: C/C=C/c1ccc(Cn2c3c(c4ccccc42)CCN2C(=O)CCCC32)cc1
• InChI: InChI=1S/C25H26N2O/c1-2-6-18-11-13-19(14-12-18)17-27-22-8-4-3-7-20(22)21-15-16-26-23(25(21)27)9-5-10-24(26)28/h2-4,6-8,11-14,23H,5,9-10,15-17H2,1H3/b6-2+
• InChIKey: FQOKHKUYYMCESN-QHHAFSJGSA-N
• XLogP: 5.33
• TPSA: 25.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.50
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one?

The IUPAC name of 12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one (CID 166835311) is 12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one.

What is the SMILES notation for 12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one?

The canonical SMILES for 12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one is C/C=C/c1ccc(Cn2c3c(c4ccccc42)CCN2C(=O)CCCC32)cc1.

What is the InChIKey of 12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one?

The InChIKey is FQOKHKUYYMCESN-QHHAFSJGSA-N. The full InChI is InChI=1S/C25H26N2O/c1-2-6-18-11-13-19(14-12-18)17-27-22-8-4-3-7-20(22)21-15-16-26-23(25(21)27)9-5-10-24(26)28/h2-4,6-8,11-14,23H,5,9-10,15-17H2,1H3/b6-2+.

What are the key properties of 12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one?

12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one has a molecular weight of 370.50 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one is sourced from PubChem (CID 166835311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).