(1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C28H23NO3 — CID 68554906

IUPAC(1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H23NO3/c30-24-14-10-21(11-15-24)12-16-25(31)18-26(32)17-13-23-20-29(19-22-6-2-1-3-7-22)28-9-5-4-8-27(23)28/h1-17,20,30H,18-19H2/b16-12+,17-13+
InChIKeyCNIAUYCZKVMECC-UNZYHPAISA-N
MW421.50 g/mol
LogP5.65
Rot. Bonds8

About (1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68554906) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68554906
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Name(1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H23NO3/c30-24-14-10-21(11-15-24)12-16-25(31)18-26(32)17-13-23-20-29(19-22-6-2-1-3-7-22)28-9-5-4-8-27(23)28/h1-17,20,30H,18-19H2/b16-12+,17-13+
InChIKeyCNIAUYCZKVMECC-UNZYHPAISA-N
XLogP5.65
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 68554906) is (1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is CNIAUYCZKVMECC-UNZYHPAISA-N. The full InChI is InChI=1S/C28H23NO3/c30-24-14-10-21(11-15-24)12-16-25(31)18-26(32)17-13-23-20-29(19-22-6-2-1-3-7-22)28-9-5-4-8-27(23)28/h1-17,20,30H,18-19H2/b16-12+,17-13+.
What are the key properties of (1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 421.50 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(1-benzylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68554906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).