1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione

C19H14F3NO2 — CID 90363615

IUPAC1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2[nH]ccc2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO2/c20-19(21,22)15-4-1-12(2-5-15)17(24)7-8-18(25)14-3-6-16-13(11-14)9-10-23-16/h1-6,9-11,23H,7-8H2
InChIKeyRUYVPQQAEGGYEJ-UHFFFAOYSA-N
MW345.32 g/mol
LogP5.03
Rot. Bonds5

About 1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione

1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 90363615) has the molecular formula C19H14F3NO2 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID90363615
Molecular FormulaC19H14F3NO2
Molecular Weight345.32 g/mol
Exact Mass345.10
IUPAC Name1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2[nH]ccc2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO2/c20-19(21,22)15-4-1-12(2-5-15)17(24)7-8-18(25)14-3-6-16-13(11-14)9-10-23-16/h1-6,9-11,23H,7-8H2
InChIKeyRUYVPQQAEGGYEJ-UHFFFAOYSA-N
XLogP5.03
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.32
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Indole-5-carboxamide
CID 14973220
3-Acetylindole
CID 12802
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CID 44519124
5-Carboxamidotryptamine
CID 1809
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
N-(1H-indol-5-yl)benzamide
CID 2814138
4-fluoro-N-(1H-indol-5-yl)benzamide
CID 2814506
Indole-5-carboxaldehyde
CID 589040
3-(Trifluoroacetyl)indole
CID 589126
1H-Indole-6-carboxaldehyde
CID 2773435
3-Indolylacetone
CID 70989
1-(3-(2-Aminoethyl)-1H-indol-5-yl)ethanone
CID 20810

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (CID 90363615) is 1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CCC(=O)c1ccc2[nH]ccc2c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is RUYVPQQAEGGYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO2/c20-19(21,22)15-4-1-12(2-5-15)17(24)7-8-18(25)14-3-6-16-13(11-14)9-10-23-16/h1-6,9-11,23H,7-8H2.
What are the key properties of 1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 345.32 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 90363615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).