1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone

C23H23NO2 — CID 141206197

IUPAC1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(/C=C/CCC/C=C/c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C23H23NO2/c1-18(25)24-17-20(22-11-7-8-12-23(22)24)10-6-4-2-3-5-9-19-13-15-21(26)16-14-19/h5-17,26H,2-4H2,1H3/b9-5+,10-6+
InChIKeyBDKYZDVNSZAPKN-NXZHAISVSA-N
MW345.44 g/mol
LogP5.90
Rot. Bonds6

About 1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone

1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone (PubChem CID 141206197) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone
PubChem CID141206197
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(/C=C/CCC/C=C/c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C23H23NO2/c1-18(25)24-17-20(22-11-7-8-12-23(22)24)10-6-4-2-3-5-9-19-13-15-21(26)16-14-19/h5-17,26H,2-4H2,1H3/b9-5+,10-6+
InChIKeyBDKYZDVNSZAPKN-NXZHAISVSA-N
XLogP5.90
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554546
4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol
CID 141206108
(E)-4-(1-acetylindol-3-yl)but-3-en-2-one
CID 775095
(E)-6-(1-methylindol-3-yl)hex-5-enoic acid
CID 82293704
2-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]-N,N-dimethylbenzamide
CID 141206154
1-[3-(hydroxymethyl)indol-1-yl]ethanone
CID 24819149
N-[[(Z)-3-(1-acetylindol-3-yl)prop-2-enylidene]amino]-2-cyanoacetamide
CID 129437984
2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid
CID 6229114
1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
CID 744373
3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile
CID 138454450
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
CID 177424938
2-(1-acetylindol-3-yl)-1-phenylethanone
CID 15749679

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone (CID 141206197) is 1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone is CC(=O)n1cc(/C=C/CCC/C=C/c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone?
The InChIKey is BDKYZDVNSZAPKN-NXZHAISVSA-N. The full InChI is InChI=1S/C23H23NO2/c1-18(25)24-17-20(22-11-7-8-12-23(22)24)10-6-4-2-3-5-9-19-13-15-21(26)16-14-19/h5-17,26H,2-4H2,1H3/b9-5+,10-6+.
What are the key properties of 1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone?
1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone has a molecular weight of 345.44 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1E,6E)-7-(4-hydroxyphenyl)hepta-1,6-dienyl]indol-1-yl]ethanone is sourced from PubChem (CID 141206197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).