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

C29H29ClN2O3 — CID 6225028

IUPAC3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCCOc1cc(/C=C/C23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1Cl
InChIInChI=1S/C29H29ClN2O3/c1-4-34-26-17-20(13-14-25(26)35-19-21-9-5-7-11-23(21)30)15-16-29-28(2,3)22-10-6-8-12-24(22)32(29)18-27(33)31-29/h5-17H,4,18-19H2,1-3H3,(H,31,33)/b16-15+
InChIKeyJSJURMLDPYMRIA-FOCLMDBBSA-N
MW489.02 g/mol
LogP5.95
Rot. Bonds7

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

3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 6225028) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is 3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

Compound Name3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
PubChem CID6225028
Molecular FormulaC29H29ClN2O3
Molecular Weight489.02 g/mol
Exact Mass488.19
IUPAC Name3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCCOc1cc(/C=C/C23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1Cl
InChIInChI=1S/C29H29ClN2O3/c1-4-34-26-17-20(13-14-25(26)35-19-21-9-5-7-11-23(21)30)15-16-29-28(2,3)22-10-6-8-12-24(22)32(29)18-27(33)31-29/h5-17H,4,18-19H2,1-3H3,(H,31,33)/b16-15+
InChIKeyJSJURMLDPYMRIA-FOCLMDBBSA-N
XLogP5.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The IUPAC name of 3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 6225028) is 3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.
What is the SMILES notation for 3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The canonical SMILES for 3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is CCOc1cc(/C=C/C23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1Cl.
What is the InChIKey of 3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The InChIKey is JSJURMLDPYMRIA-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H29ClN2O3/c1-4-34-26-17-20(13-14-25(26)35-19-21-9-5-7-11-23(21)30)15-16-29-28(2,3)22-10-6-8-12-24(22)32(29)18-27(33)31-29/h5-17H,4,18-19H2,1-3H3,(H,31,33)/b16-15+.
What are the key properties of 3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 489.02 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 6225028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).