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

C23H19NO4 — CID 68554546

IUPAC1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCC(=O)n1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C23H19NO4/c1-16(25)24-15-18(22-4-2-3-5-23(22)24)9-13-21(28)14-20(27)12-8-17-6-10-19(26)11-7-17/h2-13,15,26H,14H2,1H3
InChIKeyBQTIDWXEJHUICR-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.26
Rot. Bonds6

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

1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68554546) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68554546
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCC(=O)n1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C23H19NO4/c1-16(25)24-15-18(22-4-2-3-5-23(22)24)9-13-21(28)14-20(27)12-8-17-6-10-19(26)11-7-17/h2-13,15,26H,14H2,1H3
InChIKeyBQTIDWXEJHUICR-UHFFFAOYSA-N
XLogP4.26
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone
CID 141206197
(E)-4-(1-acetylindol-3-yl)but-3-en-2-one
CID 775095
1-[3-(hydroxymethyl)indol-1-yl]ethanone
CID 24819149
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106615
2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid
CID 6229114
[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate
CID 90965604
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
N-[[(Z)-3-(1-acetylindol-3-yl)prop-2-enylidene]amino]-2-cyanoacetamide
CID 129437984
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
1-(2-fluoro-5-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106820
1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
CID 744373

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 68554546) is 1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is CC(=O)n1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is BQTIDWXEJHUICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c1-16(25)24-15-18(22-4-2-3-5-23(22)24)9-13-21(28)14-20(27)12-8-17-6-10-19(26)11-7-17/h2-13,15,26H,14H2,1H3.
What are the key properties of 1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 373.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68554546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).