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

C18H16N2O3 — CID 122388500

IUPAC(E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc2[nH]c(OC)c(/C=C/C(=O)c3ccncc3)c2c1
InChIInChI=1S/C18H16N2O3/c1-22-13-3-5-16-15(11-13)14(18(20-16)23-2)4-6-17(21)12-7-9-19-10-8-12/h3-11,20H,1-2H3/b6-4+
InChIKeyRJTXOLLZWAFPHU-GQCTYLIASA-N
MW308.34 g/mol
LogP3.48
Rot. Bonds5

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

(E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 122388500) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
PubChem CID122388500
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc2[nH]c(OC)c(/C=C/C(=O)c3ccncc3)c2c1
InChIInChI=1S/C18H16N2O3/c1-22-13-3-5-16-15(11-13)14(18(20-16)23-2)4-6-17(21)12-7-9-19-10-8-12/h3-11,20H,1-2H3/b6-4+
InChIKeyRJTXOLLZWAFPHU-GQCTYLIASA-N
XLogP3.48
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid
CID 118108330
(E)-3-[2-(3-hydroxypropyl)-5-methoxy-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one
CID 118735508
(E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one
CID 134139930
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 134148901
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722
N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]pyridine-4-carboxamide
CID 137172272
3-(4-methoxy-2,6-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 70019176
(E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 44725763
(E)-3-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 75412887
6-methoxy-3-(pyridine-4-carbonyl)-1H-quinolin-4-one
CID 42585812
(E)-3-(4-methoxyphenyl)-1-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one
CID 10453539
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one (CID 122388500) is (E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one is COc1ccc2[nH]c(OC)c(/C=C/C(=O)c3ccncc3)c2c1.
What is the InChIKey of (E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is RJTXOLLZWAFPHU-GQCTYLIASA-N. The full InChI is InChI=1S/C18H16N2O3/c1-22-13-3-5-16-15(11-13)14(18(20-16)23-2)4-6-17(21)12-7-9-19-10-8-12/h3-11,20H,1-2H3/b6-4+.
What are the key properties of (E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one?
(E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 308.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 122388500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).