2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol

C13H18N2S — CID 115224231

IUPAC2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol
SMILESCn1cc(CCNCCS)c2ccccc21
InChIInChI=1S/C13H18N2S/c1-15-10-11(6-7-14-8-9-16)12-4-2-3-5-13(12)15/h2-5,10,14,16H,6-9H2,1H3
InChIKeyWTUPAOOYKJTQLN-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.24
Rot. Bonds5

About 2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol

2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol (PubChem CID 115224231) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol
PubChem CID115224231
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol
SMILESCn1cc(CCNCCS)c2ccccc21
InChIInChI=1S/C13H18N2S/c1-15-10-11(6-7-14-8-9-16)12-4-2-3-5-13(12)15/h2-5,10,14,16H,6-9H2,1H3
InChIKeyWTUPAOOYKJTQLN-UHFFFAOYSA-N
XLogP2.24
TPSA16.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1-methylindol-3-yl)ethylamino]propan-1-ol
CID 115217042
3-[2-(1-methylindol-3-yl)ethylamino]propanenitrile
CID 115231099
4-[2-(1-methylindol-3-yl)ethylamino]butan-1-ol
CID 115217783
2-[2-(1-methylindol-3-yl)ethylamino]acetonitrile
CID 115131227
3-[[2-(1-methylindol-3-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214284
3-(2-bromoethyl)-1-methylindole
CID 13153306
2-(1H-indol-3-yl)-N-[(1-methylindol-3-yl)methyl]ethanamine;hydrochloride
CID 171155113
N-methyl-N'-[(1-methylindol-3-yl)methyl]methanediamine
CID 115226846
N-[2-(1-methylindol-3-yl)ethyl]cyclopentanamine
CID 82477892
methyl N-[2-(1-methylindol-3-yl)ethyl]carbamate
CID 14613226
2-amino-N-[2-(1-methylindol-3-yl)ethyl]acetamide
CID 82495529
N-[2-(1-methylindol-3-yl)ethyl]-2-phenylacetamide
CID 45069412

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol?
The IUPAC name of 2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol (CID 115224231) is 2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol.
What is the SMILES notation for 2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol?
The canonical SMILES for 2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol is Cn1cc(CCNCCS)c2ccccc21.
What is the InChIKey of 2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol?
The InChIKey is WTUPAOOYKJTQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-15-10-11(6-7-14-8-9-16)12-4-2-3-5-13(12)15/h2-5,10,14,16H,6-9H2,1H3.
What are the key properties of 2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol?
2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol has a molecular weight of 234.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol is sourced from PubChem (CID 115224231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).