1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone

C46H34F6N4O2 — CID 159881378

IUPAC1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone
SMILESO=C(c1c[nH]c2ccccc12)C(Nc1cccc(C(F)(F)F)c1)c1ccccc1.O=C(c1c[nH]c2ccccc12)C(Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/2C23H17F3N2O/c2*24-23(25,26)16-9-6-10-17(13-16)28-21(15-7-2-1-3-8-15)22(29)19-14-27-20-12-5-4-11-18(19)20/h2*1-14,21,27-28H
InChIKeyNTOKXDYVSXLFAN-UHFFFAOYSA-N
MW788.79 g/mol
LogP12.45
Rot. Bonds10

About 1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone

1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone (PubChem CID 159881378) has the molecular formula C46H34F6N4O2 and a molecular weight of 788.79 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone
PubChem CID159881378
Molecular FormulaC46H34F6N4O2
Molecular Weight788.79 g/mol
Exact Mass788.26
IUPAC Name1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone
SMILESO=C(c1c[nH]c2ccccc12)C(Nc1cccc(C(F)(F)F)c1)c1ccccc1.O=C(c1c[nH]c2ccccc12)C(Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/2C23H17F3N2O/c2*24-23(25,26)16-9-6-10-17(13-16)28-21(15-7-2-1-3-8-15)22(29)19-14-27-20-12-5-4-11-18(19)20/h2*1-14,21,27-28H
InChIKeyNTOKXDYVSXLFAN-UHFFFAOYSA-N
XLogP12.45
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.79
LogP ≤ 512.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
N-cyclohexyl-2-(1H-indol-3-yl)-2-oxoacetamide
CID 2068180
2-((1H-indol-3-yl)methyl)-1H-indole-3-carbaldehyde
CID 10265357
2-(1H-indol-3-yl)-2-oxo-N-phenylacetamide
CID 3149448
N-(3-fluorophenyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 5304331
Mls000737003
CID 5355550
Di(1H-indol-3-yl)methanone
CID 12380289
N-(Adamantan-1-yl)-1H-indole-3-carboxamide
CID 84820114
Bisindigotin
CID 135545472
1,2-bis(1H-indol-3-yl)ethane-1,2-dione
CID 636743
Marinoquinoline F
CID 52952102
3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexenylamino]heptylamino}-1-cyclohexenyl)-1H-5-indolecarboxamide
CID 9851789

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone (CID 159881378) is 1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone is O=C(c1c[nH]c2ccccc12)C(Nc1cccc(C(F)(F)F)c1)c1ccccc1.O=C(c1c[nH]c2ccccc12)C(Nc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone?
The InChIKey is NTOKXDYVSXLFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17F3N2O/c2*24-23(25,26)16-9-6-10-17(13-16)28-21(15-7-2-1-3-8-15)22(29)19-14-27-20-12-5-4-11-18(19)20/h2*1-14,21,27-28H.
What are the key properties of 1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone?
1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone has a molecular weight of 788.79 g/mol, XLogP of 12.45, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 159881378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).