(E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal

C13H10F3NO — CID 15372742

IUPAC(E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal
SMILESCn1cc(/C(=C\C=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C13H10F3NO/c1-17-8-10(9-4-2-3-5-12(9)17)11(6-7-18)13(14,15)16/h2-8H,1H3/b11-6+
InChIKeyGNELLGOZNBJIRU-IZZDOVSWSA-N
MW253.22 g/mol
LogP3.32
Rot. Bonds2

About (E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal

(E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal (PubChem CID 15372742) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal
PubChem CID15372742
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name(E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal
SMILESCn1cc(/C(=C\C=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C13H10F3NO/c1-17-8-10(9-4-2-3-5-12(9)17)11(6-7-18)13(14,15)16/h2-8H,1H3/b11-6+
InChIKeyGNELLGOZNBJIRU-IZZDOVSWSA-N
XLogP3.32
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-methylindol-3-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 170857099
1-methylindole-3-carbothioic S-acid
CID 116918837
2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid
CID 116918097
1-methyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]indole
CID 130328005
[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(1-methylindol-3-yl)methanone
CID 171512086
chloro 1-methylindole-3-carboxylate
CID 69132264
4-(1-methylindole-3-carbonyl)piperazine-1-carbaldehyde
CID 110762463
[3-(1-methylindol-3-yl)-3-oxoprop-1-enylidene]azanide
CID 162417037
N'-hexanoyl-1-methylindole-3-carbohydrazide
CID 46549476
2-[carboxymethyl-(1-methylindole-3-carbonyl)amino]acetic acid
CID 63650839

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal?
The IUPAC name of (E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal (CID 15372742) is (E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal?
The canonical SMILES for (E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal is Cn1cc(/C(=C\C=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of (E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal?
The InChIKey is GNELLGOZNBJIRU-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H10F3NO/c1-17-8-10(9-4-2-3-5-12(9)17)11(6-7-18)13(14,15)16/h2-8H,1H3/b11-6+.
What are the key properties of (E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal?
(E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal has a molecular weight of 253.22 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-(1-methylindol-3-yl)but-2-enal is sourced from PubChem (CID 15372742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).