methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate

C13H15NO2S — CID 5328542

IUPACmethyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate
SMILESCOC(=O)CCC1C(=S)N(C)c2ccccc21
InChIInChI=1S/C13H15NO2S/c1-14-11-6-4-3-5-9(11)10(13(14)17)7-8-12(15)16-2/h3-6,10H,7-8H2,1-2H3
InChIKeyXUVRAMTZZUYTTG-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.50
Rot. Bonds3

About methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate

methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate (PubChem CID 5328542) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate
PubChem CID5328542
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Namemethyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate
SMILESCOC(=O)CCC1C(=S)N(C)c2ccccc21
InChIInChI=1S/C13H15NO2S/c1-14-11-6-4-3-5-9(11)10(13(14)17)7-8-12(15)16-2/h3-6,10H,7-8H2,1-2H3
InChIKeyXUVRAMTZZUYTTG-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate?
The IUPAC name of methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate (CID 5328542) is methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate?
The canonical SMILES for methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate is COC(=O)CCC1C(=S)N(C)c2ccccc21.
What is the InChIKey of methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate?
The InChIKey is XUVRAMTZZUYTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-14-11-6-4-3-5-9(11)10(13(14)17)7-8-12(15)16-2/h3-6,10H,7-8H2,1-2H3.
What are the key properties of methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate?
methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate has a molecular weight of 249.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoate is sourced from PubChem (CID 5328542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).