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

C18H19F3N2S — CID 4299973

IUPAC4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccsc1-c1[nH]c2ccc(C(F)(F)F)cc2c1CCCCN
InChIInChI=1S/C18H19F3N2S/c1-11-7-9-24-17(11)16-13(4-2-3-8-22)14-10-12(18(19,20)21)5-6-15(14)23-16/h5-7,9-10,23H,2-4,8,22H2,1H3
InChIKeyAEEXTORLIWREBW-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.51
Rot. Bonds5

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

4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4299973) has the molecular formula C18H19F3N2S and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4299973
Molecular FormulaC18H19F3N2S
Molecular Weight352.43 g/mol
Exact Mass352.12
IUPAC Name4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccsc1-c1[nH]c2ccc(C(F)(F)F)cc2c1CCCCN
InChIInChI=1S/C18H19F3N2S/c1-11-7-9-24-17(11)16-13(4-2-3-8-22)14-10-12(18(19,20)21)5-6-15(14)23-16/h5-7,9-10,23H,2-4,8,22H2,1H3
InChIKeyAEEXTORLIWREBW-UHFFFAOYSA-N
XLogP5.51
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3472968
4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4678903
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5140207
4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3264919
4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine
CID 4589874
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-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4649647
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4312932
4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3891467
2-[2,5-bis(trifluoromethyl)-1H-indol-3-yl]ethanamine
CID 125457020

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 4299973) is 4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is Cc1ccsc1-c1[nH]c2ccc(C(F)(F)F)cc2c1CCCCN.
What is the InChIKey of 4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is AEEXTORLIWREBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2S/c1-11-7-9-24-17(11)16-13(4-2-3-8-22)14-10-12(18(19,20)21)5-6-15(14)23-16/h5-7,9-10,23H,2-4,8,22H2,1H3.
What are the key properties of 4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 352.43 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4299973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).