(E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one

C18H13F3N2O2 — CID 90306847

IUPAC(E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc2[nH]c(C(F)(F)F)c(/C=C/C(=O)c3ccncc3)c2c1
InChIInChI=1S/C18H13F3N2O2/c1-25-12-2-4-15-14(10-12)13(17(23-15)18(19,20)21)3-5-16(24)11-6-8-22-9-7-11/h2-10,23H,1H3/b5-3+
InChIKeyCWIHUVWNYHHZQG-HWKANZROSA-N
MW346.31 g/mol
LogP4.49
Rot. Bonds4

About (E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one

(E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 90306847) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is (E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one
PubChem CID90306847
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name(E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc2[nH]c(C(F)(F)F)c(/C=C/C(=O)c3ccncc3)c2c1
InChIInChI=1S/C18H13F3N2O2/c1-25-12-2-4-15-14(10-12)13(17(23-15)18(19,20)21)3-5-16(24)11-6-8-22-9-7-11/h2-10,23H,1H3/b5-3+
InChIKeyCWIHUVWNYHHZQG-HWKANZROSA-N
XLogP4.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one (CID 90306847) is (E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one is COc1ccc2[nH]c(C(F)(F)F)c(/C=C/C(=O)c3ccncc3)c2c1.
What is the InChIKey of (E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is CWIHUVWNYHHZQG-HWKANZROSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-25-12-2-4-15-14(10-12)13(17(23-15)18(19,20)21)3-5-16(24)11-6-8-22-9-7-11/h2-10,23H,1H3/b5-3+.
What are the key properties of (E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one?
(E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 346.31 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 90306847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).