(3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one

C40H28F8N4O4 — CID 139187103

IUPAC(3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one
SMILESCN1C(=O)/C(=C(/F)[C@@]2(C(F)(F)F)C(=O)N(C)c3ccccc32)c2ccccc21.CN1C(=O)/C(=C(/F)[C@]2(C(F)(F)F)C(=O)N(C)c3ccccc32)c2ccccc21
InChIInChI=1S/2C20H14F4N2O2/c2*1-25-13-9-5-3-7-11(13)15(17(25)27)16(21)19(20(22,23)24)12-8-4-6-10-14(12)26(2)18(19)28/h2*3-10H,1-2H3/b2*16-15+/t2*19-/m10/s1
InChIKeyFAWXNXLIYVHOJN-HZJVHCSKSA-N
MW780.67 g/mol
LogP7.64
Rot. Bonds2

About (3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one

(3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one (PubChem CID 139187103) has the molecular formula C40H28F8N4O4 and a molecular weight of 780.67 g/mol. Its IUPAC name is (3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one
PubChem CID139187103
Molecular FormulaC40H28F8N4O4
Molecular Weight780.67 g/mol
Exact Mass780.20
IUPAC Name(3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one
SMILESCN1C(=O)/C(=C(/F)[C@@]2(C(F)(F)F)C(=O)N(C)c3ccccc32)c2ccccc21.CN1C(=O)/C(=C(/F)[C@]2(C(F)(F)F)C(=O)N(C)c3ccccc32)c2ccccc21
InChIInChI=1S/2C20H14F4N2O2/c2*1-25-13-9-5-3-7-11(13)15(17(25)27)16(21)19(20(22,23)24)12-8-4-6-10-14(12)26(2)18(19)28/h2*3-10H,1-2H3/b2*16-15+/t2*19-/m10/s1
InChIKeyFAWXNXLIYVHOJN-HZJVHCSKSA-N
XLogP7.64
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.67
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one with MolForge

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Related Compounds

1-Benzyl-1'-[4-(trifluoromethyl)benzoyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 134795275
1-(2-Phenylethyl)-1'-[4-(trifluoromethyl)benzoyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 134795464
1'-[2-(4-Fluorophenyl)acetyl]-1-(2-phenylethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 134795624
3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one
CID 134854092
(3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one
CID 139095163
(3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one
CID 139193816
(3R)-3-[(3S)-1,3-dibenzyl-7-fluoro-2-oxoindol-3-yl]-1-phenylpyrrolidine-2,5-dione
CID 139259395
(3S)-1,1'-dibenzyl-5'-fluoro-3,3'-spirobi[indole]-2,2'-dione
CID 177856769
6-[[4-[4-[5-[1,1,1,3,3,3-Hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 20653727
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 20727116
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 20727119
2-Methyl-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 20782878

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one?
The IUPAC name of (3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one (CID 139187103) is (3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one.
What is the SMILES notation for (3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one?
The canonical SMILES for (3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one is CN1C(=O)/C(=C(/F)[C@@]2(C(F)(F)F)C(=O)N(C)c3ccccc32)c2ccccc21.CN1C(=O)/C(=C(/F)[C@]2(C(F)(F)F)C(=O)N(C)c3ccccc32)c2ccccc21.
What is the InChIKey of (3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one?
The InChIKey is FAWXNXLIYVHOJN-HZJVHCSKSA-N. The full InChI is InChI=1S/2C20H14F4N2O2/c2*1-25-13-9-5-3-7-11(13)15(17(25)27)16(21)19(20(22,23)24)12-8-4-6-10-14(12)26(2)18(19)28/h2*3-10H,1-2H3/b2*16-15+/t2*19-/m10/s1.
What are the key properties of (3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one?
(3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one has a molecular weight of 780.67 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one;(3R)-3-[(E)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 139187103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).