2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one

C14H19NOS — CID 106432313

IUPAC2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one
SMILESC=CCSCCn1c(C)cc2c1CCCC2=O
InChIInChI=1S/C14H19NOS/c1-3-8-17-9-7-15-11(2)10-12-13(15)5-4-6-14(12)16/h3,10H,1,4-9H2,2H3
InChIKeyUUZBCJRRZWZGSX-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.23
Rot. Bonds5

About 2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one

2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one (PubChem CID 106432313) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one
PubChem CID106432313
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one
SMILESC=CCSCCn1c(C)cc2c1CCCC2=O
InChIInChI=1S/C14H19NOS/c1-3-8-17-9-7-15-11(2)10-12-13(15)5-4-6-14(12)16/h3,10H,1,4-9H2,2H3
InChIKeyUUZBCJRRZWZGSX-UHFFFAOYSA-N
XLogP3.23
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-Methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one
CID 598875
1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-one
CID 11128828
2-Methyl-1-p-tolyl-1,5,6,7-tetrahydro-indol-4-one
CID 2998089
1,2-diphenyl-1,5,6,7-tetrahydro-4H-indol-4-one
CID 3511336
3-(4-oxo-2-phenyl-4,5,6,7-tetrahydro-1H-indol-1-yl)propanoic acid
CID 696645
2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-2-oxoethyl diethylcarbamodithioate
CID 2133019
1-(1,2-dimethyl-1H-indol-3-yl)ethanone
CID 285755
1,2,3,9-Tetrahydro-9-methyl-3-methylene-4H-carbazol-4-one
CID 11790505
1-(1,2-Dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-yl-ethanone
CID 915006
2-Benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2079377
5-acetyl-1-methyl-6,7-dihydro-5H-indol-4-one
CID 5274448
3-Sulfanyl-2-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)propanoic acid
CID 44437339

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one (CID 106432313) is 2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one is C=CCSCCn1c(C)cc2c1CCCC2=O.
What is the InChIKey of 2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one?
The InChIKey is UUZBCJRRZWZGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-8-17-9-7-15-11(2)10-12-13(15)5-4-6-14(12)16/h3,10H,1,4-9H2,2H3.
What are the key properties of 2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one?
2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one has a molecular weight of 249.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-prop-2-enylsulfanylethyl)-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 106432313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).