2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine

C14H20N2S — CID 113474367

IUPAC2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine
SMILESCSCCCn1cc(CCN)c2ccccc21
InChIInChI=1S/C14H20N2S/c1-17-10-4-9-16-11-12(7-8-15)13-5-2-3-6-14(13)16/h2-3,5-6,11H,4,7-10,15H2,1H3
InChIKeyXJXZDSJPQXQUJK-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.90
Rot. Bonds6

About 2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine

2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine (PubChem CID 113474367) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine
PubChem CID113474367
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine
SMILESCSCCCn1cc(CCN)c2ccccc21
InChIInChI=1S/C14H20N2S/c1-17-10-4-9-16-11-12(7-8-15)13-5-2-3-6-14(13)16/h2-3,5-6,11H,4,7-10,15H2,1H3
InChIKeyXJXZDSJPQXQUJK-UHFFFAOYSA-N
XLogP2.90
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine?
The IUPAC name of 2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine (CID 113474367) is 2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine.
What is the SMILES notation for 2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine?
The canonical SMILES for 2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine is CSCCCn1cc(CCN)c2ccccc21.
What is the InChIKey of 2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine?
The InChIKey is XJXZDSJPQXQUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-17-10-4-9-16-11-12(7-8-15)13-5-2-3-6-14(13)16/h2-3,5-6,11H,4,7-10,15H2,1H3.
What are the key properties of 2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine?
2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine has a molecular weight of 248.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfanylpropyl)indol-3-yl]ethanamine is sourced from PubChem (CID 113474367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).