N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine

C18H20N2S — CID 63001401

IUPACN-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(C)NCc2cccc3[nH]ccc23)cc1
InChIInChI=1S/C18H20N2S/c1-13(14-6-8-16(21-2)9-7-14)20-12-15-4-3-5-18-17(15)10-11-19-18/h3-11,13,19-20H,12H2,1-2H3
InChIKeyGPBHMJCPSFYBJZ-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.74
Rot. Bonds5

About N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine

N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine (PubChem CID 63001401) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine.

Molecular Properties

Compound NameN-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
PubChem CID63001401
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC NameN-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(C)NCc2cccc3[nH]ccc23)cc1
InChIInChI=1S/C18H20N2S/c1-13(14-6-8-16(21-2)9-7-14)20-12-15-4-3-5-18-17(15)10-11-19-18/h3-11,13,19-20H,12H2,1-2H3
InChIKeyGPBHMJCPSFYBJZ-UHFFFAOYSA-N
XLogP4.74
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
The IUPAC name of N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine (CID 63001401) is N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine.
What is the SMILES notation for N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
The canonical SMILES for N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine is CSc1ccc(C(C)NCc2cccc3[nH]ccc23)cc1.
What is the InChIKey of N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
The InChIKey is GPBHMJCPSFYBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-13(14-6-8-16(21-2)9-7-14)20-12-15-4-3-5-18-17(15)10-11-19-18/h3-11,13,19-20H,12H2,1-2H3.
What are the key properties of N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine has a molecular weight of 296.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine is sourced from PubChem (CID 63001401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).