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

C27H34N2O3 — CID 6081637

IUPAC3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCCCCCOc1ccc(/C=C/C23NC(=O)CN2c2ccccc2C3(C)C)cc1OCC
InChIInChI=1S/C27H34N2O3/c1-5-7-10-17-32-23-14-13-20(18-24(23)31-6-2)15-16-27-26(3,4)21-11-8-9-12-22(21)29(27)19-25(30)28-27/h8-9,11-16,18H,5-7,10,17,19H2,1-4H3,(H,28,30)/b16-15+
InChIKeyCDPOBZIMHLARGH-FOCLMDBBSA-N
MW434.58 g/mol
LogP5.29
Rot. Bonds9

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

3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 6081637) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

Compound Name3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
PubChem CID6081637
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCCCCCOc1ccc(/C=C/C23NC(=O)CN2c2ccccc2C3(C)C)cc1OCC
InChIInChI=1S/C27H34N2O3/c1-5-7-10-17-32-23-14-13-20(18-24(23)31-6-2)15-16-27-26(3,4)21-11-8-9-12-22(21)29(27)19-25(30)28-27/h8-9,11-16,18H,5-7,10,17,19H2,1-4H3,(H,28,30)/b16-15+
InChIKeyCDPOBZIMHLARGH-FOCLMDBBSA-N
XLogP5.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.29
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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Frequently Asked Questions

What is the IUPAC name of 3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The IUPAC name of 3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 6081637) is 3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.
What is the SMILES notation for 3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The canonical SMILES for 3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is CCCCCOc1ccc(/C=C/C23NC(=O)CN2c2ccccc2C3(C)C)cc1OCC.
What is the InChIKey of 3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The InChIKey is CDPOBZIMHLARGH-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-5-7-10-17-32-23-14-13-20(18-24(23)31-6-2)15-16-27-26(3,4)21-11-8-9-12-22(21)29(27)19-25(30)28-27/h8-9,11-16,18H,5-7,10,17,19H2,1-4H3,(H,28,30)/b16-15+.
What are the key properties of 3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 434.58 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 6081637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).