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

C21H22ClF3N2 — CID 3500746

IUPAC4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESCCc1ccc(-c2[nH]c3c(C(F)(F)F)cc(Cl)cc3c2CCCCN)cc1
InChIInChI=1S/C21H22ClF3N2/c1-2-13-6-8-14(9-7-13)19-16(5-3-4-10-26)17-11-15(22)12-18(20(17)27-19)21(23,24)25/h6-9,11-12,27H,2-5,10,26H2,1H3
InChIKeyIOQJXCDBVDJXST-UHFFFAOYSA-N
MW394.87 g/mol
LogP6.35
Rot. Bonds6

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

4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3500746) has the molecular formula C21H22ClF3N2 and a molecular weight of 394.87 g/mol. Its IUPAC name is 4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3500746
Molecular FormulaC21H22ClF3N2
Molecular Weight394.87 g/mol
Exact Mass394.14
IUPAC Name4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESCCc1ccc(-c2[nH]c3c(C(F)(F)F)cc(Cl)cc3c2CCCCN)cc1
InChIInChI=1S/C21H22ClF3N2/c1-2-13-6-8-14(9-7-13)19-16(5-3-4-10-26)17-11-15(22)12-18(20(17)27-19)21(23,24)25/h6-9,11-12,27H,2-5,10,26H2,1H3
InChIKeyIOQJXCDBVDJXST-UHFFFAOYSA-N
XLogP6.35
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.87
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892
4-[5-chloro-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3990175
4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3574598
4-[5-chloro-2-pyridin-2-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3981859
4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3892985
4-[7-ethyl-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5034856
4-[7-bromo-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5138431
4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3630655
4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
CID 3460456
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 3500746) is 4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is CCc1ccc(-c2[nH]c3c(C(F)(F)F)cc(Cl)cc3c2CCCCN)cc1.
What is the InChIKey of 4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is IOQJXCDBVDJXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2/c1-2-13-6-8-14(9-7-13)19-16(5-3-4-10-26)17-11-15(22)12-18(20(17)27-19)21(23,24)25/h6-9,11-12,27H,2-5,10,26H2,1H3.
What are the key properties of 4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 394.87 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3500746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).