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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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).