methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate

C13H15NO2S — CID 5328545

IUPACmethyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate
SMILESCOC(=O)CCCC1C(=S)Nc2ccccc21
InChIInChI=1S/C13H15NO2S/c1-16-12(15)8-4-6-10-9-5-2-3-7-11(9)14-13(10)17/h2-3,5,7,10H,4,6,8H2,1H3,(H,14,17)
InChIKeyBEJWMUKDOQNVDX-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.87
Rot. Bonds4

About methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate

methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate (PubChem CID 5328545) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate
PubChem CID5328545
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Namemethyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate
SMILESCOC(=O)CCCC1C(=S)Nc2ccccc21
InChIInChI=1S/C13H15NO2S/c1-16-12(15)8-4-6-10-9-5-2-3-7-11(9)14-13(10)17/h2-3,5,7,10H,4,6,8H2,1H3,(H,14,17)
InChIKeyBEJWMUKDOQNVDX-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 5328539
3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 5328540
4-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoic acid
CID 5328543
3-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanamide
CID 5328590
1H-Indole-3-acetic acid, 2,3-dihydro-2-oxo-, methyl ester
CID 11287197
2-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 5328535
1H-Indole-3-acetic acid, 2,3-dihydro-2-thioxo-, methyl ester
CID 5328537
methyl 2-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)acetate
CID 5328538
methyl 2,3-dihydro-2-thioxo-1H-indole-3-propanoate
CID 5328541
methyl 3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoate
CID 5328542
4-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoic acid
CID 5328544
methyl 4-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoate
CID 5328546

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate?
The IUPAC name of methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate (CID 5328545) is methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate.
What is the SMILES notation for methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate?
The canonical SMILES for methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate is COC(=O)CCCC1C(=S)Nc2ccccc21.
What is the InChIKey of methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate?
The InChIKey is BEJWMUKDOQNVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-16-12(15)8-4-6-10-9-5-2-3-7-11(9)14-13(10)17/h2-3,5,7,10H,4,6,8H2,1H3,(H,14,17).
What are the key properties of methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate?
methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate has a molecular weight of 249.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoate is sourced from PubChem (CID 5328545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).