(E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one

C19H11ClF3NO2 — CID 176549898

IUPAC(E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cc(Cl)cc2c(C(=O)C(F)(F)F)c[nH]c12)c1ccccc1
InChIInChI=1S/C19H11ClF3NO2/c20-13-8-12(6-7-16(25)11-4-2-1-3-5-11)17-14(9-13)15(10-24-17)18(26)19(21,22)23/h1-10,24H/b7-6+
InChIKeyNYOPRZFJEQWZDC-VOTSOKGWSA-N
MW377.75 g/mol
LogP5.46
Rot. Bonds4

About (E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one

(E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one (PubChem CID 176549898) has the molecular formula C19H11ClF3NO2 and a molecular weight of 377.75 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one
PubChem CID176549898
Molecular FormulaC19H11ClF3NO2
Molecular Weight377.75 g/mol
Exact Mass377.04
IUPAC Name(E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cc(Cl)cc2c(C(=O)C(F)(F)F)c[nH]c12)c1ccccc1
InChIInChI=1S/C19H11ClF3NO2/c20-13-8-12(6-7-16(25)11-4-2-1-3-5-11)17-14(9-13)15(10-24-17)18(26)19(21,22)23/h1-10,24H/b7-6+
InChIKeyNYOPRZFJEQWZDC-VOTSOKGWSA-N
XLogP5.46
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.75
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one
CID 176549908
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
ethane;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 91288381
3-(3-oxo-3-phenylprop-1-enyl)-1H-pyridin-2-one
CID 70475987
ethane;3-(2,2,2-trifluoroacetyl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one
CID 143689602
(E)-3-(5-chloro-2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 10732055
3-(2-ethenylphenyl)-1-phenylprop-2-en-1-one
CID 68920367
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(E)-1-phenyl-3-(2,4,5-trihydroxyphenyl)prop-2-en-1-one
CID 146448432
3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
CID 54163165
(E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one
CID 138966076
methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate
CID 86580035

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one (CID 176549898) is (E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1cc(Cl)cc2c(C(=O)C(F)(F)F)c[nH]c12)c1ccccc1.
What is the InChIKey of (E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one?
The InChIKey is NYOPRZFJEQWZDC-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H11ClF3NO2/c20-13-8-12(6-7-16(25)11-4-2-1-3-5-11)17-14(9-13)15(10-24-17)18(26)19(21,22)23/h1-10,24H/b7-6+.
What are the key properties of (E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one?
(E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one has a molecular weight of 377.75 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 176549898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).