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

C29H30N2O3 — CID 40872738

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

(3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 40872738) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: (3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
• PubChem CID: 40872738
• Molecular Formula: C29H30N2O3
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.23
• IUPAC Name: (3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
• SMILES: CCOc1cc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1
• InChI: InChI=1S/C29H30N2O3/c1-4-33-26-18-21(14-15-25(26)34-20-22-10-6-5-7-11-22)16-17-29-28(2,3)23-12-8-9-13-24(23)31(29)19-27(32)30-29/h5-18H,4,19-20H2,1-3H3,(H,30,32)/b17-16+/t29-/m1/s1
• InChIKey: WWGUDWUXFAXHEG-HLARWJPQSA-N
• XLogP: 5.30
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 40872738) is (3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

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

The canonical SMILES for (3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is CCOc1cc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1.

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

The InChIKey is WWGUDWUXFAXHEG-HLARWJPQSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-4-33-26-18-21(14-15-25(26)34-20-22-10-6-5-7-11-22)16-17-29-28(2,3)23-12-8-9-13-24(23)31(29)19-27(32)30-29/h5-18H,4,19-20H2,1-3H3,(H,30,32)/b17-16+/t29-/m1/s1.

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

(3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 454.57 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 40872738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).