(3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

C28H36N2O3 — CID 95371447

About (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

(3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 95371447) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
• PubChem CID: 95371447
• Molecular Formula: C28H36N2O3
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.27
• IUPAC Name: (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
• SMILES: CCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OC
• InChI: InChI=1S/C28H36N2O3/c1-5-6-7-8-11-18-33-24-15-14-21(19-25(24)32-4)16-17-28-27(2,3)22-12-9-10-13-23(22)30(28)20-26(31)29-28/h9-10,12-17,19H,5-8,11,18,20H2,1-4H3,(H,29,31)/b17-16+/t28-/m1/s1
• InChIKey: GMLLHNJKYTUSNS-JPGMGBJISA-N
• XLogP: 5.68
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

The IUPAC name of (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 95371447) is (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

What is the SMILES notation for (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

The canonical SMILES for (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is CCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OC.

What is the InChIKey of (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

The InChIKey is GMLLHNJKYTUSNS-JPGMGBJISA-N. The full InChI is InChI=1S/C28H36N2O3/c1-5-6-7-8-11-18-33-24-15-14-21(19-25(24)32-4)16-17-28-27(2,3)22-12-9-10-13-23(22)30(28)20-26(31)29-28/h9-10,12-17,19H,5-8,11,18,20H2,1-4H3,(H,29,31)/b17-16+/t28-/m1/s1.

What are the key properties of (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

(3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 448.61 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 95371447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).