4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol

C28H27NO — CID 141206108

IUPAC4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol
SMILESOc1ccc(/C=C/CCC/C=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C28H27NO/c30-26-19-17-23(18-20-26)11-5-2-1-3-8-14-25-22-29(21-24-12-6-4-7-13-24)28-16-10-9-15-27(25)28/h4-20,22,30H,1-3,21H2/b11-5+,14-8+
InChIKeyWQOSWQYPVOSOJU-XMGZOKRTSA-N
MW393.53 g/mol
LogP7.29
Rot. Bonds8

About 4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol

4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol (PubChem CID 141206108) has the molecular formula C28H27NO and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol.

Molecular Properties

Compound Name4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol
PubChem CID141206108
Molecular FormulaC28H27NO
Molecular Weight393.53 g/mol
Exact Mass393.21
IUPAC Name4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol
SMILESOc1ccc(/C=C/CCC/C=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C28H27NO/c30-26-19-17-23(18-20-26)11-5-2-1-3-8-14-25-22-29(21-24-12-6-4-7-13-24)28-16-10-9-15-27(25)28/h4-20,22,30H,1-3,21H2/b11-5+,14-8+
InChIKeyWQOSWQYPVOSOJU-XMGZOKRTSA-N
XLogP7.29
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
3-[(E)-2-phenylethenyl]-1-[4-[3-[(E)-2-phenylethenyl]indol-1-yl]butyl]indole
CID 132537089
5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
CID 173414490
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
CID 18799537
3-[(1-benzylindol-3-yl)methylideneamino]oxypropan-1-ol
CID 86598364
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
CID 54300784
5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
CID 54180226
1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 18973550
(Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid
CID 67189930
(E)-6-(1-methylindol-3-yl)hex-5-enoic acid
CID 82293704

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol?
The IUPAC name of 4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol (CID 141206108) is 4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol.
What is the SMILES notation for 4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol?
The canonical SMILES for 4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol is Oc1ccc(/C=C/CCC/C=C/c2cn(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol?
The InChIKey is WQOSWQYPVOSOJU-XMGZOKRTSA-N. The full InChI is InChI=1S/C28H27NO/c30-26-19-17-23(18-20-26)11-5-2-1-3-8-14-25-22-29(21-24-12-6-4-7-13-24)28-16-10-9-15-27(25)28/h4-20,22,30H,1-3,21H2/b11-5+,14-8+.
What are the key properties of 4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol?
4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol has a molecular weight of 393.53 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol is sourced from PubChem (CID 141206108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).