(3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one

C17H14F3NO — CID 101480439

IUPAC(3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
SMILESCN1C(=O)[C@@](C)(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C17H14F3NO/c1-16(11-7-9-12(10-8-11)17(18,19)20)13-5-3-4-6-14(13)21(2)15(16)22/h3-10H,1-2H3/t16-/m0/s1
InChIKeyNOVGCZWILIJWQA-INIZCTEOSA-N
MW305.30 g/mol
LogP3.99
Rot. Bonds1

About (3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one

(3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one (PubChem CID 101480439) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is (3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
PubChem CID101480439
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name(3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
SMILESCN1C(=O)[C@@](C)(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C17H14F3NO/c1-16(11-7-9-12(10-8-11)17(18,19)20)13-5-3-4-6-14(13)21(2)15(16)22/h3-10H,1-2H3/t16-/m0/s1
InChIKeyNOVGCZWILIJWQA-INIZCTEOSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-Methyloxindole
CID 6096
N-Ethyloxindole
CID 66135
1-Phenyloxindole
CID 314787
3,3-Dimethyl-1,3-dihydro-indol-2-one
CID 313100
3-ethyl-3-{4-[4-(4-fluorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 24854187
2,3-Dihydroindol-1-yl-(2-fluorophenyl)methanone
CID 579820
1-benzoyl-2,3-dihydro-1H-indole
CID 681214
3,3-Diphenyloxindole
CID 3474538
Cyclohexyl(2,3-dihydroindol-1-yl)methanone
CID 701901
Spiro(indoline-3,4'-piperidin)-2-one, 1'-ethyl-
CID 3042076
6-Trifluoromethyloxindole
CID 608487
Amedalin
CID 31075

Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one?
The IUPAC name of (3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one (CID 101480439) is (3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one.
What is the SMILES notation for (3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one?
The canonical SMILES for (3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one is CN1C(=O)[C@@](C)(c2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of (3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one?
The InChIKey is NOVGCZWILIJWQA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-16(11-7-9-12(10-8-11)17(18,19)20)13-5-3-4-6-14(13)21(2)15(16)22/h3-10H,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one?
(3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one has a molecular weight of 305.30 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dimethyl-3-[4-(trifluoromethyl)phenyl]indol-2-one is sourced from PubChem (CID 101480439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).