(3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

C22H23BrN2O2 — CID 40872762

About (3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

(3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 40872762) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is (3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: (3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
• PubChem CID: 40872762
• Molecular Formula: C22H23BrN2O2
• Molecular Weight: 427.34 g/mol
• Exact Mass: 426.09
• IUPAC Name: (3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
• SMILES: COc1ccc(Br)cc1/C=C/[C@]12NC(=O)CN1c1ccc(C)cc1C2(C)C
• InChI: InChI=1S/C22H23BrN2O2/c1-14-5-7-18-17(11-14)21(2,3)22(24-20(26)13-25(18)22)10-9-15-12-16(23)6-8-19(15)27-4/h5-12H,13H2,1-4H3,(H,24,26)/b10-9+/t22-/m0/s1
• InChIKey: FTESOXHWBXFCOL-CZQLGGELSA-N
• XLogP: 4.40
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.34
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

The IUPAC name of (3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 40872762) is (3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

What is the SMILES notation for (3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

The canonical SMILES for (3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is COc1ccc(Br)cc1/C=C/[C@]12NC(=O)CN1c1ccc(C)cc1C2(C)C.

What is the InChIKey of (3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

The InChIKey is FTESOXHWBXFCOL-CZQLGGELSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-14-5-7-18-17(11-14)21(2,3)22(24-20(26)13-25(18)22)10-9-15-12-16(23)6-8-19(15)27-4/h5-12H,13H2,1-4H3,(H,24,26)/b10-9+/t22-/m0/s1.

What are the key properties of (3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?

(3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 427.34 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 40872762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).