4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C21H23F3N2OS — CID 4649647

IUPAC4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(SC)cc1-c1[nH]c2ccc(C(F)(F)F)cc2c1CCCCN
InChIInChI=1S/C21H23F3N2OS/c1-27-19-9-7-14(28-2)12-17(19)20-15(5-3-4-10-25)16-11-13(21(22,23)24)6-8-18(16)26-20/h6-9,11-12,26H,3-5,10,25H2,1-2H3
InChIKeyFWICVXPAZKWGAV-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.87
Rot. Bonds7

About 4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4649647) has the molecular formula C21H23F3N2OS and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4649647
Molecular FormulaC21H23F3N2OS
Molecular Weight408.49 g/mol
Exact Mass408.15
IUPAC Name4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(SC)cc1-c1[nH]c2ccc(C(F)(F)F)cc2c1CCCCN
InChIInChI=1S/C21H23F3N2OS/c1-27-19-9-7-14(28-2)12-17(19)20-15(5-3-4-10-25)16-11-13(21(22,23)24)6-8-18(16)26-20/h6-9,11-12,26H,3-5,10,25H2,1-2H3
InChIKeyFWICVXPAZKWGAV-UHFFFAOYSA-N
XLogP5.87
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3901641
4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4310170
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4233661
4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5136064
4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3307604
4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 5183043
4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3978108
4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4299973
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3472968

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 4649647) is 4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is COc1ccc(SC)cc1-c1[nH]c2ccc(C(F)(F)F)cc2c1CCCCN.
What is the InChIKey of 4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is FWICVXPAZKWGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2OS/c1-27-19-9-7-14(28-2)12-17(19)20-15(5-3-4-10-25)16-11-13(21(22,23)24)6-8-18(16)26-20/h6-9,11-12,26H,3-5,10,25H2,1-2H3.
What are the key properties of 4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 408.49 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4649647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).