(3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one

C20H18F3NO — CID 101252974

IUPAC(3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCc1[nH]c2ccccc2c1[C@H](C)CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO/c1-12(19-13(2)24-17-6-4-3-5-16(17)19)11-18(25)14-7-9-15(10-8-14)20(21,22)23/h3-10,12,24H,11H2,1-2H3/t12-/m1/s1
InChIKeyJPPNMFWQEBZXRZ-GFCCVEGCSA-N
MW345.36 g/mol
LogP5.87
Rot. Bonds4

About (3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one

(3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 101252974) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is (3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID101252974
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCc1[nH]c2ccccc2c1[C@H](C)CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO/c1-12(19-13(2)24-17-6-4-3-5-16(17)19)11-18(25)14-7-9-15(10-8-14)20(21,22)23/h3-10,12,24H,11H2,1-2H3/t12-/m1/s1
InChIKeyJPPNMFWQEBZXRZ-GFCCVEGCSA-N
XLogP5.87
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.36
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-methyl-1H-indol-3-yl)-1,3-diphenylpropan-1-one
CID 101252964
(2R)-2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 7248245
2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 2988001
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859918
(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
CID 101252963
3-(2-methyl-1H-indol-3-yl)butan-1-amine
CID 82397034
4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid
CID 110453404
(1R)-2,2,2-trifluoro-1-(2-methyl-1H-indol-3-yl)ethanamine
CID 95447779
1-amino-1-(2-methyl-1H-indol-3-yl)propan-2-ol
CID 116859564
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
(1R)-3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 171206848

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of (3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one (CID 101252974) is (3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for (3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for (3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one is Cc1[nH]c2ccccc2c1[C@H](C)CC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is JPPNMFWQEBZXRZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18F3NO/c1-12(19-13(2)24-17-6-4-3-5-16(17)19)11-18(25)14-7-9-15(10-8-14)20(21,22)23/h3-10,12,24H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one?
(3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 345.36 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 101252974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).