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

C26H32N2O3 — CID 6570470

IUPAC(3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCCCCOc1ccc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OCC
InChIInChI=1S/C26H32N2O3/c1-5-7-16-31-22-13-12-19(17-23(22)30-6-2)14-15-26-25(3,4)20-10-8-9-11-21(20)28(26)18-24(29)27-26/h8-15,17H,5-7,16,18H2,1-4H3,(H,27,29)/b15-14+/t26-/m0/s1
InChIKeyHXKJTQQHPPEFCK-BOMYWPOKSA-N
MW420.55 g/mol
LogP4.90
Rot. Bonds8

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

(3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 6570470) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

Compound Name(3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
PubChem CID6570470
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCCCCOc1ccc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OCC
InChIInChI=1S/C26H32N2O3/c1-5-7-16-31-22-13-12-19(17-23(22)30-6-2)14-15-26-25(3,4)20-10-8-9-11-21(20)28(26)18-24(29)27-26/h8-15,17H,5-7,16,18H2,1-4H3,(H,27,29)/b15-14+/t26-/m0/s1
InChIKeyHXKJTQQHPPEFCK-BOMYWPOKSA-N
XLogP4.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6081637
(3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 95371447
(10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163052041
(3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 40872738
(10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162854004
3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6225028
3a-[(E)-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6224653
(10aR)-10a-[2-(3-methoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163077879
(10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 95371438
10a-[2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3846429
(3aR)-4,4-dimethyl-3a-[(E)-2-(2-propoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 7069769
(3aR)-3a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 95371758

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The IUPAC name of (3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 6570470) is (3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.
What is the SMILES notation for (3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The canonical SMILES for (3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is CCCCOc1ccc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OCC.
What is the InChIKey of (3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The InChIKey is HXKJTQQHPPEFCK-BOMYWPOKSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-5-7-16-31-22-13-12-19(17-23(22)30-6-2)14-15-26-25(3,4)20-10-8-9-11-21(20)28(26)18-24(29)27-26/h8-15,17H,5-7,16,18H2,1-4H3,(H,27,29)/b15-14+/t26-/m0/s1.
What are the key properties of (3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
(3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 420.55 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 6570470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).