(E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal

C14H15NO2S — CID 135059769

IUPAC(E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal
SMILESCS/C(=C(\C)C=O)C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H15NO2S/c1-9(8-16)13(18-3)12-10-6-4-5-7-11(10)15(2)14(12)17/h4-8,12H,1-3H3/b13-9+
InChIKeyVHRVVWVMVVUSNK-UKTHLTGXSA-N
MW261.35 g/mol
LogP2.58
Rot. Bonds3

About (E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal

(E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal (PubChem CID 135059769) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is (E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal
PubChem CID135059769
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name(E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal
SMILESCS/C(=C(\C)C=O)C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H15NO2S/c1-9(8-16)13(18-3)12-10-6-4-5-7-11(10)15(2)14(12)17/h4-8,12H,1-3H3/b13-9+
InChIKeyVHRVVWVMVVUSNK-UKTHLTGXSA-N
XLogP2.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal?
The IUPAC name of (E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal (CID 135059769) is (E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal.
What is the SMILES notation for (E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal?
The canonical SMILES for (E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal is CS/C(=C(\C)C=O)C1C(=O)N(C)c2ccccc21.
What is the InChIKey of (E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal?
The InChIKey is VHRVVWVMVVUSNK-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9(8-16)13(18-3)12-10-6-4-5-7-11(10)15(2)14(12)17/h4-8,12H,1-3H3/b13-9+.
What are the key properties of (E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal?
(E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal has a molecular weight of 261.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(1-methyl-2-oxo-3H-indol-3-yl)-3-methylsulfanylprop-2-enal is sourced from PubChem (CID 135059769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).