(3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one

C19H18F3NO2 — CID 134842097

IUPAC(3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
SMILESCOC(c1ccccc1)[C@@]1(CC(F)(F)F)C(=O)N(C)c2ccccc21
InChIInChI=1S/C19H18F3NO2/c1-23-15-11-7-6-10-14(15)18(17(23)24,12-19(20,21)22)16(25-2)13-8-4-3-5-9-13/h3-11,16H,12H2,1-2H3/t16?,18-/m0/s1
InChIKeyPBAQTSCNFWDBRH-DAFXYXGESA-N
MW349.35 g/mol
LogP4.24
Rot. Bonds4

About (3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one

(3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one (PubChem CID 134842097) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is (3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
PubChem CID134842097
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name(3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
SMILESCOC(c1ccccc1)[C@@]1(CC(F)(F)F)C(=O)N(C)c2ccccc21
InChIInChI=1S/C19H18F3NO2/c1-23-15-11-7-6-10-14(15)18(17(23)24,12-19(20,21)22)16(25-2)13-8-4-3-5-9-13/h3-11,16H,12H2,1-2H3/t16?,18-/m0/s1
InChIKeyPBAQTSCNFWDBRH-DAFXYXGESA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butyl]-3-propyl-1H-indol-2-one
CID 9874274
2H-Indol-2-one, 1,3-dihydro-1-(2-(dimethylamino)ethyl)-3-methoxy-3-phenyl-, hydrochloride, hydrate (2:2:1)
CID 3039282
Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate
CID 4608942
[1-Methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate
CID 102499449
1',5-dimethyl-5-phenylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 570810
Cmld-BU6191
CID 49858539
Cmld-BU5703
CID 49858543
(2R,7R)-1'-[(4-fluorophenyl)methyl]-2,5-dimethylspiro[3,6-dihydro-2H-oxepine-7,3'-indole]-2'-one
CID 49858872
(6R,7R)-6-methyl-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,6-dihydro-2H-oxepine-7,3'-indole]-2'-one
CID 49859257
(2S,6R)-4-methyl-1'-(3-methylbut-2-enyl)-2-(phenylmethoxymethyl)spiro[2,5-dihydropyran-6,3'-indole]-2'-one
CID 49859419
3-(Hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
CID 102144357
[(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate
CID 102219059

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The IUPAC name of (3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one (CID 134842097) is (3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one.
What is the SMILES notation for (3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The canonical SMILES for (3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one is COC(c1ccccc1)[C@@]1(CC(F)(F)F)C(=O)N(C)c2ccccc21.
What is the InChIKey of (3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The InChIKey is PBAQTSCNFWDBRH-DAFXYXGESA-N. The full InChI is InChI=1S/C19H18F3NO2/c1-23-15-11-7-6-10-14(15)18(17(23)24,12-19(20,21)22)16(25-2)13-8-4-3-5-9-13/h3-11,16H,12H2,1-2H3/t16?,18-/m0/s1.
What are the key properties of (3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one?
(3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one has a molecular weight of 349.35 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one is sourced from PubChem (CID 134842097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).