(3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

C20H19ClN2O — CID 919718

IUPAC(3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CC(=O)N[C@@]21/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O/c1-19(2)16-5-3-4-6-17(16)23-13-18(24)22-20(19,23)12-11-14-7-9-15(21)10-8-14/h3-12H,13H2,1-2H3,(H,22,24)/b12-11+/t20-/m0/s1
InChIKeyGREBUCIIHMZNEK-SGWGQVFISA-N
MW338.84 g/mol
LogP3.98
Rot. Bonds2

About (3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

(3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 919718) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is (3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

Compound Name(3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
PubChem CID919718
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name(3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CC(=O)N[C@@]21/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O/c1-19(2)16-5-3-4-6-17(16)23-13-18(24)22-20(19,23)12-11-14-7-9-15(21)10-8-14/h3-12H,13H2,1-2H3,(H,22,24)/b12-11+/t20-/m0/s1
InChIKeyGREBUCIIHMZNEK-SGWGQVFISA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The IUPAC name of (3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 919718) is (3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.
What is the SMILES notation for (3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The canonical SMILES for (3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is CC1(C)c2ccccc2N2CC(=O)N[C@@]21/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The InChIKey is GREBUCIIHMZNEK-SGWGQVFISA-N. The full InChI is InChI=1S/C20H19ClN2O/c1-19(2)16-5-3-4-6-17(16)23-13-18(24)22-20(19,23)12-11-14-7-9-15(21)10-8-14/h3-12H,13H2,1-2H3,(H,22,24)/b12-11+/t20-/m0/s1.
What are the key properties of (3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
(3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 338.84 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 919718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).