3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one

C16H12N2O — CID 71379855

IUPAC3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc2cc[nH]c2c1)c1ccncc1
InChIInChI=1S/C16H12N2O/c19-16(14-5-8-17-9-6-14)4-2-12-1-3-13-7-10-18-15(13)11-12/h1-11,18H
InChIKeyZXAKJSMTMDHKGX-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.46
Rot. Bonds3

About 3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one

3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 71379855) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one
PubChem CID71379855
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc2cc[nH]c2c1)c1ccncc1
InChIInChI=1S/C16H12N2O/c19-16(14-5-8-17-9-6-14)4-2-12-1-3-13-7-10-18-15(13)11-12/h1-11,18H
InChIKeyZXAKJSMTMDHKGX-UHFFFAOYSA-N
XLogP3.46
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.46
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)-3-phenyl-1-pyridin-4-ylprop-2-en-1-one
CID 5355548
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]phenyl]prop-2-enamide
CID 11659345
5-(2-pyridin-4-ylethenyl)-1H-indole
CID 54050993
(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 6108529
(E)-3-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 75412887
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
4-(1H-indol-6-yl)but-3-en-1-ol
CID 170476703
(E)-1-(2-hydroxyphenyl)-3-(1H-indol-5-yl)prop-2-en-1-one
CID 118909598
1-pyridin-4-yl-3-quinolin-2-ylprop-2-en-1-one
CID 74395294
6-pyridin-4-yl-1H-indole
CID 46315865

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of 3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one (CID 71379855) is 3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for 3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for 3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one is O=C(C=Cc1ccc2cc[nH]c2c1)c1ccncc1.
What is the InChIKey of 3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is ZXAKJSMTMDHKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c19-16(14-5-8-17-9-6-14)4-2-12-1-3-13-7-10-18-15(13)11-12/h1-11,18H.
What are the key properties of 3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one?
3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 248.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 71379855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).