N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine

C23H28F3N3OS — CID 166911999

IUPACN-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine
SMILESCC(C)Cn1cc(CCNSN(C)C)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C23H28F3N3OS/c1-16(2)14-29-15-19(11-12-27-31-28(3)4)21-10-7-18(13-22(21)29)17-5-8-20(9-6-17)30-23(24,25)26/h5-10,13,15-16,27H,11-12,14H2,1-4H3
InChIKeyXZNUPVJDHFQIFJ-UHFFFAOYSA-N
MW451.56 g/mol
LogP6.12
Rot. Bonds9

About N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine

N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine (PubChem CID 166911999) has the molecular formula C23H28F3N3OS and a molecular weight of 451.56 g/mol. Its IUPAC name is N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine.

Molecular Properties

Compound NameN-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine
PubChem CID166911999
Molecular FormulaC23H28F3N3OS
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC NameN-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine
SMILESCC(C)Cn1cc(CCNSN(C)C)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C23H28F3N3OS/c1-16(2)14-29-15-19(11-12-27-31-28(3)4)21-10-7-18(13-22(21)29)17-5-8-20(9-6-17)30-23(24,25)26/h5-10,13,15-16,27H,11-12,14H2,1-4H3
InChIKeyXZNUPVJDHFQIFJ-UHFFFAOYSA-N
XLogP6.12
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Idalopirdine
CID 21071390
4-(7-Methoxy-1-(Trifluoromethyl)-9h-Pyrido[3,4-B]indol-9-Yl)butan-1-Amine
CID 54613080
1,6-Bis(4-propan-2-yloxyphenyl)indole
CID 134179284
N-Benzyl-5-methoxytryptamine
CID 134909
[2-(1-Benzyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 3028929
Idalopirdine Hydrochloride
CID 21071391
2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethan-1-amine
CID 3124849
(3r,4s)-1-[(2-Methoxyphenyl)methyl]-N,N-Dimethyl-4-(1-Methylindol-3-Yl)pyrrolidin-3-Amine
CID 124037093
1-Cyclohexyl-N-({6-Fluoro-1-[2-(3-Methoxyphenyl)pyridin-4-Yl]-1h-Indol-3-Yl}methyl)methanamine
CID 129318960
5-Methoxy-3-{4-[4-(4-methoxy-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-butyl}-1H-indole
CID 44396409
N-(4-methoxybenzyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]amine
CID 2989597
5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 3055738

Frequently Asked Questions

What is the IUPAC name of N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine?
The IUPAC name of N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine (CID 166911999) is N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine.
What is the SMILES notation for N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine?
The canonical SMILES for N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine is CC(C)Cn1cc(CCNSN(C)C)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine?
The InChIKey is XZNUPVJDHFQIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3OS/c1-16(2)14-29-15-19(11-12-27-31-28(3)4)21-10-7-18(13-22(21)29)17-5-8-20(9-6-17)30-23(24,25)26/h5-10,13,15-16,27H,11-12,14H2,1-4H3.
What are the key properties of N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine?
N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine has a molecular weight of 451.56 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine is sourced from PubChem (CID 166911999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).