2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine

C13H17FN2S — CID 178015121

IUPAC2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1c[nH]c2cccc(SCF)c12
InChIInChI=1S/C13H17FN2S/c1-16(2)7-6-10-8-15-11-4-3-5-12(13(10)11)17-9-14/h3-5,8,15H,6-7,9H2,1-2H3
InChIKeyNLMINOSSZXNZHQ-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.29
Rot. Bonds5

About 2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine

2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine (PubChem CID 178015121) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine
PubChem CID178015121
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1c[nH]c2cccc(SCF)c12
InChIInChI=1S/C13H17FN2S/c1-16(2)7-6-10-8-15-11-4-3-5-12(13(10)11)17-9-14/h3-5,8,15H,6-7,9H2,1-2H3
InChIKeyNLMINOSSZXNZHQ-UHFFFAOYSA-N
XLogP3.29
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine (CID 178015121) is 2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine is CN(C)CCc1c[nH]c2cccc(SCF)c12.
What is the InChIKey of 2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine?
The InChIKey is NLMINOSSZXNZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-16(2)7-6-10-8-15-11-4-3-5-12(13(10)11)17-9-14/h3-5,8,15H,6-7,9H2,1-2H3.
What are the key properties of 2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine?
2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine has a molecular weight of 252.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(fluoromethylsulfanyl)-1H-indol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 178015121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).