4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine

C12H15FN2S — CID 80694385

IUPAC4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine
SMILESCCSc1cc(N)cc2c1ccn2CCF
InChIInChI=1S/C12H15FN2S/c1-2-16-12-8-9(14)7-11-10(12)3-5-15(11)6-4-13/h3,5,7-8H,2,4,6,14H2,1H3
InChIKeyGLWONCUJAQCRGZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.31
Rot. Bonds4

About 4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine

4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine (PubChem CID 80694385) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine
PubChem CID80694385
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine
SMILESCCSc1cc(N)cc2c1ccn2CCF
InChIInChI=1S/C12H15FN2S/c1-2-16-12-8-9(14)7-11-10(12)3-5-15(11)6-4-13/h3,5,7-8H,2,4,6,14H2,1H3
InChIKeyGLWONCUJAQCRGZ-UHFFFAOYSA-N
XLogP3.31
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine?
The IUPAC name of 4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine (CID 80694385) is 4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine.
What is the SMILES notation for 4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine?
The canonical SMILES for 4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine is CCSc1cc(N)cc2c1ccn2CCF.
What is the InChIKey of 4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine?
The InChIKey is GLWONCUJAQCRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-2-16-12-8-9(14)7-11-10(12)3-5-15(11)6-4-13/h3,5,7-8H,2,4,6,14H2,1H3.
What are the key properties of 4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine?
4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine has a molecular weight of 238.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine is sourced from PubChem (CID 80694385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).