4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C17H16BrF3N2S — CID 3477532

IUPAC4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)s2)[nH]c2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H16BrF3N2S/c18-14-8-7-13(24-14)16-11(4-1-2-9-22)10-5-3-6-12(15(10)23-16)17(19,20)21/h3,5-8,23H,1-2,4,9,22H2
InChIKeyGNGJPMXQLPFFDT-UHFFFAOYSA-N
MW417.29 g/mol
LogP5.96
Rot. Bonds5

About 4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3477532) has the molecular formula C17H16BrF3N2S and a molecular weight of 417.29 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3477532
Molecular FormulaC17H16BrF3N2S
Molecular Weight417.29 g/mol
Exact Mass416.02
IUPAC Name4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)s2)[nH]c2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H16BrF3N2S/c18-14-8-7-13(24-14)16-11(4-1-2-9-22)10-5-3-6-12(15(10)23-16)17(19,20)21/h3,5-8,23H,1-2,4,9,22H2
InChIKeyGNGJPMXQLPFFDT-UHFFFAOYSA-N
XLogP5.96
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.96
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-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4568458
4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4997507
4-[7-bromo-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4543172
4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3936088
4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 4003137
4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3500745
4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4209699
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892
4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 5131275
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[7-bromo-5-chloro-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3349595
4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3357448

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 3477532) is 4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Br)s2)[nH]c2c(C(F)(F)F)cccc12.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is GNGJPMXQLPFFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N2S/c18-14-8-7-13(24-14)16-11(4-1-2-9-22)10-5-3-6-12(15(10)23-16)17(19,20)21/h3,5-8,23H,1-2,4,9,22H2.
What are the key properties of 4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 417.29 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3477532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).