(Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one

C20H17NO2 — CID 178067986

IUPAC(Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/c1ccccc1)n1cc(C(C)=O)c2ccccc21
InChIInChI=1S/C20H17NO2/c1-14(22)18-13-21(19-11-7-6-10-17(18)19)20(15(2)23)12-16-8-4-3-5-9-16/h3-13H,1-2H3/b20-12-
InChIKeyOSJDWUFHBLUQGS-NDENLUEZSA-N
MW303.36 g/mol
LogP4.43
Rot. Bonds4

About (Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one

(Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one (PubChem CID 178067986) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is (Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one
PubChem CID178067986
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name(Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/c1ccccc1)n1cc(C(C)=O)c2ccccc21
InChIInChI=1S/C20H17NO2/c1-14(22)18-13-21(19-11-7-6-10-17(18)19)20(15(2)23)12-16-8-4-3-5-9-16/h3-13H,1-2H3/b20-12-
InChIKeyOSJDWUFHBLUQGS-NDENLUEZSA-N
XLogP4.43
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
1-[1-(cyclohexanecarbonyl)indol-3-yl]ethanone
CID 3715013
2-(3-acetylindol-1-yl)acetaldehyde
CID 130321343
(Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one
CID 178067984
1-(1-ethylsulfonylindol-3-yl)ethanone
CID 118447167
1-(1-acetylindol-3-yl)-2,2,2-trifluoroethanone
CID 2174852
[(1E,3E)-3-acetyloxy-1,4-diphenylbuta-1,3-dien-2-yl] acetate
CID 102523704
methyl 1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243075
10-[(E)-2-methyl-3-phenylprop-2-enoyl]acridin-9-one
CID 11046060
2-(3-acetylindol-1-yl)-N-tert-butylacetamide
CID 972491
1-acetyl-N,N-diethylindole-3-carboxamide
CID 113207891
1-propanoylindole-3-carbohydrazide
CID 91690174

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one (CID 178067986) is (Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one is CC(=O)/C(=C/c1ccccc1)n1cc(C(C)=O)c2ccccc21.
What is the InChIKey of (Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one?
The InChIKey is OSJDWUFHBLUQGS-NDENLUEZSA-N. The full InChI is InChI=1S/C20H17NO2/c1-14(22)18-13-21(19-11-7-6-10-17(18)19)20(15(2)23)12-16-8-4-3-5-9-16/h3-13H,1-2H3/b20-12-.
What are the key properties of (Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one?
(Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one has a molecular weight of 303.36 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one is sourced from PubChem (CID 178067986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).