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

C23H27F3N2 — CID 4989080

IUPAC4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESCCC(C)c1cccc2c(CCCCN)c(-c3cccc(C(F)(F)F)c3)[nH]c12
InChIInChI=1S/C23H27F3N2/c1-3-15(2)18-11-7-12-20-19(10-4-5-13-27)21(28-22(18)20)16-8-6-9-17(14-16)23(24,25)26/h6-9,11-12,14-15,28H,3-5,10,13,27H2,1-2H3
InChIKeyURRUXPPZDHIOJU-UHFFFAOYSA-N
MW388.48 g/mol
LogP6.65
Rot. Bonds7

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

4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (PubChem CID 4989080) has the molecular formula C23H27F3N2 and a molecular weight of 388.48 g/mol. Its IUPAC name is 4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
PubChem CID4989080
Molecular FormulaC23H27F3N2
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC Name4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESCCC(C)c1cccc2c(CCCCN)c(-c3cccc(C(F)(F)F)c3)[nH]c12
InChIInChI=1S/C23H27F3N2/c1-3-15(2)18-11-7-12-20-19(10-4-5-13-27)21(28-22(18)20)16-8-6-9-17(14-16)23(24,25)26/h6-9,11-12,14-15,28H,3-5,10,13,27H2,1-2H3
InChIKeyURRUXPPZDHIOJU-UHFFFAOYSA-N
XLogP6.65
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 56.65
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-[7-butan-2-yl-2-(2,6-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3880736
4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4997507
4-[7-butan-2-yl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3933978
4-[7-butan-2-yl-2-(3-chloro-4-pyridinyl)-1H-indol-3-yl]butan-1-amine
CID 3928393
3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile
CID 4012073
4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine
CID 3396019
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3252240
4-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892
4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine
CID 4574426
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178

Frequently Asked Questions

What is the IUPAC name of 4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (CID 4989080) is 4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is CCC(C)c1cccc2c(CCCCN)c(-c3cccc(C(F)(F)F)c3)[nH]c12.
What is the InChIKey of 4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The InChIKey is URRUXPPZDHIOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2/c1-3-15(2)18-11-7-12-20-19(10-4-5-13-27)21(28-22(18)20)16-8-6-9-17(14-16)23(24,25)26/h6-9,11-12,14-15,28H,3-5,10,13,27H2,1-2H3.
What are the key properties of 4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine has a molecular weight of 388.48 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4989080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).