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

C21H17NO3 — CID 68551825

IUPAC1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1cccc2[nH]ccc12
InChIInChI=1S/C21H17NO3/c23-17-8-4-15(5-9-17)6-10-18(24)14-19(25)11-7-16-2-1-3-21-20(16)12-13-22-21/h1-13,22-23H,14H2
InChIKeyKILWTHZPWFDLSX-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.13
Rot. Bonds6

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

1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione (PubChem CID 68551825) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione
PubChem CID68551825
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1cccc2[nH]ccc12
InChIInChI=1S/C21H17NO3/c23-17-8-4-15(5-9-17)6-10-18(24)14-19(25)11-7-16-2-1-3-21-20(16)12-13-22-21/h1-13,22-23H,14H2
InChIKeyKILWTHZPWFDLSX-UHFFFAOYSA-N
XLogP4.13
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one
CID 176830385
1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106615
(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one
CID 159972505
4-(1H-indol-4-yl)but-3-enoic acid
CID 170483706
4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole
CID 132505356
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
(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
4-prop-1-enyl-1H-indole
CID 77378608
[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate
CID 90965604
(E)-3-(4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 11357505
(1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550640

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione (CID 68551825) is 1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione is O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1cccc2[nH]ccc12.
What is the InChIKey of 1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is KILWTHZPWFDLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c23-17-8-4-15(5-9-17)6-10-18(24)14-19(25)11-7-16-2-1-3-21-20(16)12-13-22-21/h1-13,22-23H,14H2.
What are the key properties of 1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione?
1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 331.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68551825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).