3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one

C20H14F4N2O2 — CID 134854092

IUPAC3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one
SMILESCN1C(=O)/C(=C(\F)C2(C(F)(F)F)C(=O)N(C)c3ccccc32)c2ccccc21
InChIInChI=1S/C20H14F4N2O2/c1-25-13-9-5-3-7-11(13)15(17(25)27)16(21)19(20(22,23)24)12-8-4-6-10-14(12)26(2)18(19)28/h3-10H,1-2H3/b16-15-
InChIKeyQAFORGWMGGMOAI-NXVVXOECSA-N
MW390.34 g/mol
LogP3.82
Rot. Bonds1

About 3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one

3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one (PubChem CID 134854092) has the molecular formula C20H14F4N2O2 and a molecular weight of 390.34 g/mol. Its IUPAC name is 3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one
PubChem CID134854092
Molecular FormulaC20H14F4N2O2
Molecular Weight390.34 g/mol
Exact Mass390.10
IUPAC Name3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one
SMILESCN1C(=O)/C(=C(\F)C2(C(F)(F)F)C(=O)N(C)c3ccccc32)c2ccccc21
InChIInChI=1S/C20H14F4N2O2/c1-25-13-9-5-3-7-11(13)15(17(25)27)16(21)19(20(22,23)24)12-8-4-6-10-14(12)26(2)18(19)28/h3-10H,1-2H3/b16-15-
InChIKeyQAFORGWMGGMOAI-NXVVXOECSA-N
XLogP3.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one hydrochloride
CID 11957576
2-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 660765
1-(2,3-dihydro-1H-indol-1-yl)-2-phenylethanone
CID 740883
1-[2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl]-3,3-dimethylindol-2-one
CID 4282258
N-[2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzamide
CID 5158821
3-[1-(4-Dimethylamino-phenyl)-meth-(Z)-ylidene]-1-methyl-1,3-dihydro-indol-2-one
CID 5293755
3-ethyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one
CID 11524003
1''-cyclooctylmethyl-5-fluoro-1-methylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-2-one
CID 11710187
1''-cyclooctylmethyl-1-methyl-5-trifluoromethylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-2-one
CID 15982530
(R)-7-fluoro-1-(1-(3-fluorophenyl)-3-(methylamino)propyl)-3,3-dimethylindolin-2-one
CID 16067547
(R)-3,3-dimethyl-1-(3-(methylamino)-1-phenylpropyl)indolin-2-one
CID 16067550
(R)-1-(1-(3,5-difluorophenyl)-3-(methylamino)propyl)-7-fluoro-3,3-dimethylindolin-2-one
CID 16067840

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one?
The IUPAC name of 3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one (CID 134854092) is 3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one?
The canonical SMILES for 3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one is CN1C(=O)/C(=C(\F)C2(C(F)(F)F)C(=O)N(C)c3ccccc32)c2ccccc21.
What is the InChIKey of 3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one?
The InChIKey is QAFORGWMGGMOAI-NXVVXOECSA-N. The full InChI is InChI=1S/C20H14F4N2O2/c1-25-13-9-5-3-7-11(13)15(17(25)27)16(21)19(20(22,23)24)12-8-4-6-10-14(12)26(2)18(19)28/h3-10H,1-2H3/b16-15-.
What are the key properties of 3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one?
3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one has a molecular weight of 390.34 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-fluoro-(1-methyl-2-oxoindol-3-ylidene)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 134854092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).