(Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

C14H12F3NO2 — CID 139168536

IUPAC(Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESCCn1cc(/C(O)=C/C(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C14H12F3NO2/c1-2-18-8-10(9-5-3-4-6-11(9)18)12(19)7-13(20)14(15,16)17/h3-8,19H,2H2,1H3/b12-7-
InChIKeyBZXNUDHLHVVTIK-GHXNOFRVSA-N
MW283.25 g/mol
LogP3.69
Rot. Bonds3

About (Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

(Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 139168536) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is (Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID139168536
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name(Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESCCn1cc(/C(O)=C/C(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C14H12F3NO2/c1-2-18-8-10(9-5-3-4-6-11(9)18)12(19)7-13(20)14(15,16)17/h3-8,19H,2H2,1H3/b12-7-
InChIKeyBZXNUDHLHVVTIK-GHXNOFRVSA-N
XLogP3.69
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(1-ethylindol-3-yl)-2-methylpropan-1-one;hydrochloride
CID 14069757
2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid
CID 3154371
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
acetic acid;1-ethylindol-3-ol
CID 71405602
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
2-(3-acetylindol-1-yl)acetaldehyde
CID 130321343
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide
CID 2174755
N-[bis(diethylamino)phosphoryl]-1-ethylindole-3-carboxamide
CID 3468790
(1-ethylindol-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 112798203
tris(1-ethylindol-3-yl)methanol
CID 142757847
1-(1-ethylindol-3-yl)-2-(4-methylphenoxy)ethanone
CID 21380759

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 139168536) is (Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is CCn1cc(/C(O)=C/C(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of (Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is BZXNUDHLHVVTIK-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-2-18-8-10(9-5-3-4-6-11(9)18)12(19)7-13(20)14(15,16)17/h3-8,19H,2H2,1H3/b12-7-.
What are the key properties of (Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
(Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one has a molecular weight of 283.25 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 139168536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).