methyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate

C14H17NO2S — CID 5328546

IUPACmethyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate
SMILESCOC(=O)CCCC1C(=S)N(C)c2ccccc21
InChIInChI=1S/C14H17NO2S/c1-15-12-8-4-3-6-10(12)11(14(15)18)7-5-9-13(16)17-2/h3-4,6,8,11H,5,7,9H2,1-2H3
InChIKeyZPVGVRHNQYXYDD-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.89
Rot. Bonds4

About methyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate

methyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate (PubChem CID 5328546) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate
PubChem CID5328546
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Namemethyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate
SMILESCOC(=O)CCCC1C(=S)N(C)c2ccccc21
InChIInChI=1S/C14H17NO2S/c1-15-12-8-4-3-6-10(12)11(14(15)18)7-5-9-13(16)17-2/h3-4,6,8,11H,5,7,9H2,1-2H3
InChIKeyZPVGVRHNQYXYDD-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.89
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 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate?
The IUPAC name of methyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate (CID 5328546) is methyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate.
What is the SMILES notation for methyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate?
The canonical SMILES for methyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate is COC(=O)CCCC1C(=S)N(C)c2ccccc21.
What is the InChIKey of methyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate?
The InChIKey is ZPVGVRHNQYXYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-15-12-8-4-3-6-10(12)11(14(15)18)7-5-9-13(16)17-2/h3-4,6,8,11H,5,7,9H2,1-2H3.
What are the key properties of methyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate?
methyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate has a molecular weight of 263.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoate is sourced from PubChem (CID 5328546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).