[6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine

C13H17ClN2S — CID 113473972

IUPAC[6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine
SMILESCCSCCn1cc(CN)c2ccc(Cl)cc21
InChIInChI=1S/C13H17ClN2S/c1-2-17-6-5-16-9-10(8-15)12-4-3-11(14)7-13(12)16/h3-4,7,9H,2,5-6,8,15H2,1H3
InChIKeyTZQIFROWAXHGHC-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.51
Rot. Bonds5

About [6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine

[6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine (PubChem CID 113473972) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is [6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine.

Molecular Properties

Compound Name[6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine
PubChem CID113473972
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name[6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine
SMILESCCSCCn1cc(CN)c2ccc(Cl)cc21
InChIInChI=1S/C13H17ClN2S/c1-2-17-6-5-16-9-10(8-15)12-4-3-11(14)7-13(12)16/h3-4,7,9H,2,5-6,8,15H2,1H3
InChIKeyTZQIFROWAXHGHC-UHFFFAOYSA-N
XLogP3.51
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.51
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 [6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine?
The IUPAC name of [6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine (CID 113473972) is [6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine.
What is the SMILES notation for [6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine?
The canonical SMILES for [6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine is CCSCCn1cc(CN)c2ccc(Cl)cc21.
What is the InChIKey of [6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine?
The InChIKey is TZQIFROWAXHGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-2-17-6-5-16-9-10(8-15)12-4-3-11(14)7-13(12)16/h3-4,7,9H,2,5-6,8,15H2,1H3.
What are the key properties of [6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine?
[6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine has a molecular weight of 268.81 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(2-ethylsulfanylethyl)indol-3-yl]methanamine is sourced from PubChem (CID 113473972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).