[5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate

C28H25NO4 — CID 58387266

IUPAC[5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc3c2ccn3Cc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C28H25NO4/c1-20(30)33-28-17-21(12-14-27(28)32-2)11-13-24(31)18-23-9-6-10-26-25(23)15-16-29(26)19-22-7-4-3-5-8-22/h3-17H,18-19H2,1-2H3/b13-11+
InChIKeyBBRWDQFNEZYZLG-ACCUITESSA-N
MW439.51 g/mol
LogP5.45
Rot. Bonds8

About [5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate

[5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 58387266) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is [5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
PubChem CID58387266
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name[5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc3c2ccn3Cc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C28H25NO4/c1-20(30)33-28-17-21(12-14-27(28)32-2)11-13-24(31)18-23-9-6-10-26-25(23)15-16-29(26)19-22-7-4-3-5-8-22/h3-17H,18-19H2,1-2H3/b13-11+
InChIKeyBBRWDQFNEZYZLG-ACCUITESSA-N
XLogP5.45
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387444
[5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387394
[2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate
CID 58387303
(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one
CID 58387418
tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate
CID 58387294
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1-benzyl-5-methoxyindol-3-yl) acetate
CID 50941305
[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate
CID 58387375
disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate
CID 58387374
[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
CID 147597388
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
2-[(4-methoxyindol-1-yl)methyl]benzamide
CID 83165956

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate (CID 58387266) is [5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate is COc1ccc(/C=C/C(=O)Cc2cccc3c2ccn3Cc2ccccc2)cc1OC(C)=O.
What is the InChIKey of [5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is BBRWDQFNEZYZLG-ACCUITESSA-N. The full InChI is InChI=1S/C28H25NO4/c1-20(30)33-28-17-21(12-14-27(28)32-2)11-13-24(31)18-23-9-6-10-26-25(23)15-16-29(26)19-22-7-4-3-5-8-22/h3-17H,18-19H2,1-2H3/b13-11+.
What are the key properties of [5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate?
[5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 439.51 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 58387266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).