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

C18H16N2O2 — CID 51039247

IUPAC(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc2[nH]c(C)c(/C=C/C(=O)c3ccncc3)c2c1
InChIInChI=1S/C18H16N2O2/c1-12-15(4-6-18(21)13-7-9-19-10-8-13)16-11-14(22-2)3-5-17(16)20-12/h3-11,20H,1-2H3/b6-4+
InChIKeyUPJCYXIOWHZRLU-GQCTYLIASA-N
MW292.34 g/mol
LogP3.78
Rot. Bonds4

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

(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 51039247) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
PubChem CID51039247
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc2[nH]c(C)c(/C=C/C(=O)c3ccncc3)c2c1
InChIInChI=1S/C18H16N2O2/c1-12-15(4-6-18(21)13-7-9-19-10-8-13)16-11-14(22-2)3-5-17(16)20-12/h3-11,20H,1-2H3/b6-4+
InChIKeyUPJCYXIOWHZRLU-GQCTYLIASA-N
XLogP3.78
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.78
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-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one (CID 51039247) is (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one is COc1ccc2[nH]c(C)c(/C=C/C(=O)c3ccncc3)c2c1.
What is the InChIKey of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is UPJCYXIOWHZRLU-GQCTYLIASA-N. The full InChI is InChI=1S/C18H16N2O2/c1-12-15(4-6-18(21)13-7-9-19-10-8-13)16-11-14(22-2)3-5-17(16)20-12/h3-11,20H,1-2H3/b6-4+.
What are the key properties of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one?
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 292.34 g/mol, XLogP of 3.78, 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-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 51039247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).