3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

C29H30N2O3 — CID 6216680

About 3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 6216680) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: 3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
• PubChem CID: 6216680
• Molecular Formula: C29H30N2O3
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.23
• IUPAC Name: 3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
• SMILES: COc1cc(/C=C/C23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccccc1
• InChI: InChI=1S/C29H30N2O3/c1-20-10-12-24-23(16-20)28(2,3)29(30-27(32)18-31(24)29)15-14-21-11-13-25(26(17-21)33-4)34-19-22-8-6-5-7-9-22/h5-17H,18-19H2,1-4H3,(H,30,32)/b15-14+
• InChIKey: VLOSAJRSAJRTRB-CCEZHUSRSA-N
• XLogP: 5.22
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

The IUPAC name of 3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 6216680) is 3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

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

The canonical SMILES for 3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is COc1cc(/C=C/C23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccccc1.

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

The InChIKey is VLOSAJRSAJRTRB-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-20-10-12-24-23(16-20)28(2,3)29(30-27(32)18-31(24)29)15-14-21-11-13-25(26(17-21)33-4)34-19-22-8-6-5-7-9-22/h5-17H,18-19H2,1-4H3,(H,30,32)/b15-14+.

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

3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 454.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 6216680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).