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

C25H23F3N2O — CID 4209699

IUPAC4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccccc2Oc2ccccc2)[nH]c2c(C(F)(F)F)cccc12
InChIInChI=1S/C25H23F3N2O/c26-25(27,28)21-14-8-13-19-18(11-6-7-16-29)23(30-24(19)21)20-12-4-5-15-22(20)31-17-9-2-1-3-10-17/h1-5,8-10,12-15,30H,6-7,11,16,29H2
InChIKeyLWGJMMSESCZFGA-UHFFFAOYSA-N
MW424.47 g/mol
LogP6.93
Rot. Bonds7

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

4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4209699) has the molecular formula C25H23F3N2O and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4209699
Molecular FormulaC25H23F3N2O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccccc2Oc2ccccc2)[nH]c2c(C(F)(F)F)cccc12
InChIInChI=1S/C25H23F3N2O/c26-25(27,28)21-14-8-13-19-18(11-6-7-16-29)23(30-24(19)21)20-12-4-5-15-22(20)31-17-9-2-1-3-10-17/h1-5,8-10,12-15,30H,6-7,11,16,29H2
InChIKeyLWGJMMSESCZFGA-UHFFFAOYSA-N
XLogP6.93
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3500745
4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4287301
4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3477532
4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3462765
4-[7-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3911726
4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3892985
4-[7-methyl-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3895862
4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3291203
4-[2-(2,3-dimethoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4214505
4-[5-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4027468
4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3902538
4-[4-chloro-2-(2-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3988137

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 4209699) is 4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccccc2Oc2ccccc2)[nH]c2c(C(F)(F)F)cccc12.
What is the InChIKey of 4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is LWGJMMSESCZFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O/c26-25(27,28)21-14-8-13-19-18(11-6-7-16-29)23(30-24(19)21)20-12-4-5-15-22(20)31-17-9-2-1-3-10-17/h1-5,8-10,12-15,30H,6-7,11,16,29H2.
What are the key properties of 4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 424.47 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4209699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).