[2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine

C12H16N2S — CID 117173057

IUPAC[2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine
SMILESCCSCc1cc2c(CN)cccc2[nH]1
InChIInChI=1S/C12H16N2S/c1-2-15-8-10-6-11-9(7-13)4-3-5-12(11)14-10/h3-6,14H,2,7-8,13H2,1H3
InChIKeyCJGVJVGWQBVGOL-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.88
Rot. Bonds4

About [2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine

[2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine (PubChem CID 117173057) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is [2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine.

Molecular Properties

Compound Name[2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine
PubChem CID117173057
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name[2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine
SMILESCCSCc1cc2c(CN)cccc2[nH]1
InChIInChI=1S/C12H16N2S/c1-2-15-8-10-6-11-9(7-13)4-3-5-12(11)14-10/h3-6,14H,2,7-8,13H2,1H3
InChIKeyCJGVJVGWQBVGOL-UHFFFAOYSA-N
XLogP2.88
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine?
The IUPAC name of [2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine (CID 117173057) is [2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine.
What is the SMILES notation for [2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine?
The canonical SMILES for [2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine is CCSCc1cc2c(CN)cccc2[nH]1.
What is the InChIKey of [2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine?
The InChIKey is CJGVJVGWQBVGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-15-8-10-6-11-9(7-13)4-3-5-12(11)14-10/h3-6,14H,2,7-8,13H2,1H3.
What are the key properties of [2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine?
[2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine has a molecular weight of 220.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylsulfanylmethyl)-1H-indol-4-yl]methanamine is sourced from PubChem (CID 117173057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).