2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide

C18H21BrN2S — CID 75531299

IUPAC2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide
SMILESBr.CSc1ccc(CNCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H20N2S.BrH/c1-21-16-8-6-14(7-9-16)12-19-11-10-15-13-20-18-5-3-2-4-17(15)18;/h2-9,13,19-20H,10-12H2,1H3;1H
InChIKeyBMXTYEVWAFNURT-UHFFFAOYSA-N
MW377.35 g/mol
LogP4.80
Rot. Bonds6

About 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide

2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide (PubChem CID 75531299) has the molecular formula C18H21BrN2S and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide
PubChem CID75531299
Molecular FormulaC18H21BrN2S
Molecular Weight377.35 g/mol
Exact Mass376.06
IUPAC Name2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide
SMILESBr.CSc1ccc(CNCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H20N2S.BrH/c1-21-16-8-6-14(7-9-16)12-19-11-10-15-13-20-18-5-3-2-4-17(15)18;/h2-9,13,19-20H,10-12H2,1H3;1H
InChIKeyBMXTYEVWAFNURT-UHFFFAOYSA-N
XLogP4.80
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
2-(1H-indol-3-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 66407834
(E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal
CID 89259735
2-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17053042
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17054413
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17054412
2-(1H-indol-3-yl)-N-(1H-indol-4-ylmethyl)ethanamine
CID 17221038
3-[(4-fluorophenyl)methylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109021183
2-(1H-indol-3-yl)-N-[(1-methylindol-3-yl)methyl]ethanamine;hydrochloride
CID 171155113
N-(1H-indol-3-ylmethyl)-2-phenylethanamine;hydrochloride
CID 46736403
3-(1H-indol-3-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 27364914
5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid
CID 69094666

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide?
The IUPAC name of 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide (CID 75531299) is 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide is Br.CSc1ccc(CNCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide?
The InChIKey is BMXTYEVWAFNURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S.BrH/c1-21-16-8-6-14(7-9-16)12-19-11-10-15-13-20-18-5-3-2-4-17(15)18;/h2-9,13,19-20H,10-12H2,1H3;1H.
What are the key properties of 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide?
2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide has a molecular weight of 377.35 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide is sourced from PubChem (CID 75531299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).