(3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

C29H38N2O3 — CID 95371758

About (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

(3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 95371758) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
• PubChem CID: 95371758
• Molecular Formula: C29H38N2O3
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.29
• IUPAC Name: (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
• SMILES: CCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC
• InChI: InChI=1S/C29H38N2O3/c1-6-7-8-9-10-17-34-25-14-12-22(19-26(25)33-5)15-16-29-28(3,4)23-18-21(2)11-13-24(23)31(29)20-27(32)30-29/h11-16,18-19H,6-10,17,20H2,1-5H3,(H,30,32)/b16-15+/t29-/m1/s1
• InChIKey: CSVZSMFHQJLUNU-DHTPLPAHSA-N
• XLogP: 5.99
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	5.99
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]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

The IUPAC name of (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 95371758) is (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

What is the SMILES notation for (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

The canonical SMILES for (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is CCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC.

What is the InChIKey of (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

The InChIKey is CSVZSMFHQJLUNU-DHTPLPAHSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-6-7-8-9-10-17-34-25-14-12-22(19-26(25)33-5)15-16-29-28(3,4)23-18-21(2)11-13-24(23)31(29)20-27(32)30-29/h11-16,18-19H,6-10,17,20H2,1-5H3,(H,30,32)/b16-15+/t29-/m1/s1.

What are the key properties of (3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

(3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 462.63 g/mol, XLogP of 5.99, 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]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 95371758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).