5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one

C14H13NO2 — CID 71739897

IUPAC5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one
SMILESCn1cc(C2C=CCOC2=O)c2ccccc21
InChIInChI=1S/C14H13NO2/c1-15-9-12(10-5-2-3-7-13(10)15)11-6-4-8-17-14(11)16/h2-7,9,11H,8H2,1H3
InChIKeyYTSJKLMDFPGSOV-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.37
Rot. Bonds1

About 5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one

5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one (PubChem CID 71739897) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one
PubChem CID71739897
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one
SMILESCn1cc(C2C=CCOC2=O)c2ccccc21
InChIInChI=1S/C14H13NO2/c1-15-9-12(10-5-2-3-7-13(10)15)11-6-4-8-17-14(11)16/h2-7,9,11H,8H2,1H3
InChIKeyYTSJKLMDFPGSOV-UHFFFAOYSA-N
XLogP2.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(1-methylindol-3-yl)-2,3-dihydroisoindol-1-one
CID 53348652
trans-(1R,2R)-2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289453
2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289450
3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837230
1-ethyl-4-(1-methylindol-3-yl)imidazolidin-2-one
CID 116981002
[1-methyl-4-(1-methylindol-3-yl)pyrrolidin-3-yl]methanamine
CID 82622276
[(3E)-3-[(1R,3S,5R)-6,6-dimethyl-3-(1-methylindol-3-yl)-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane
CID 101257472
1-[6-(1-methylindol-3-yl)cyclohexen-1-yl]ethanone
CID 101416766
1-(2-hydroxyethyl)-4-(1-methylindol-3-yl)imidazolidin-2-one
CID 116979364
3-bromo-1-methylquinolin-4-one
CID 23279589
3-(2-hydroxyethyl)-2-(1-methylindol-3-yl)-1,3-thiazolidin-4-one
CID 23995593
(3S)-3-(1-methylindol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 946422

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one?
The IUPAC name of 5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one (CID 71739897) is 5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one.
What is the SMILES notation for 5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one?
The canonical SMILES for 5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one is Cn1cc(C2C=CCOC2=O)c2ccccc21.
What is the InChIKey of 5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one?
The InChIKey is YTSJKLMDFPGSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-15-9-12(10-5-2-3-7-13(10)15)11-6-4-8-17-14(11)16/h2-7,9,11H,8H2,1H3.
What are the key properties of 5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one?
5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one has a molecular weight of 227.26 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one is sourced from PubChem (CID 71739897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).