(3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one

C22H21FN2O4 — CID 127050203

IUPAC(3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C22H21FN2O4/c1-28-20-11-14(4-7-19(20)29-13-21(26)25-8-2-3-9-25)10-17-16-12-15(23)5-6-18(16)24-22(17)27/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,24,27)/b17-10-
InChIKeyYYZMKKMVZQTXQS-YVLHZVERSA-N
MW396.42 g/mol
LogP3.33
Rot. Bonds5

About (3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one

(3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one (PubChem CID 127050203) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is (3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one
PubChem CID127050203
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name(3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C22H21FN2O4/c1-28-20-11-14(4-7-19(20)29-13-21(26)25-8-2-3-9-25)10-17-16-12-15(23)5-6-18(16)24-22(17)27/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,24,27)/b17-10-
InChIKeyYYZMKKMVZQTXQS-YVLHZVERSA-N
XLogP3.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3,4-Diethoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 776356
1-(3-fluorophenyl)-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 10454231
N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 2558401
2-(2-methoxyphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1076437
N-ethyl-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
CID 2573158
N-[3-(diethylamino)propyl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide
CID 3926665
N-(3-acetylphenyl)-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 4884523
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 6619429
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 7446646
N-[(1E)-3-(2,3-dihydro-1H-indol-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 7660358
2-{[2-(3,4-Diethoxyphenyl)ethyl]amino}-2-oxoethyl 3-(dimethylamino)benzoate
CID 7667046
N-{[1-(4-Fluorobenzoyl)-2,3-dihydro-1H-indol-5-YL]methyl}-2-phenoxyacetamide
CID 16033233

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one (CID 127050203) is (3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)ccc1OCC(=O)N1CCCC1.
What is the InChIKey of (3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is YYZMKKMVZQTXQS-YVLHZVERSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-28-20-11-14(4-7-19(20)29-13-21(26)25-8-2-3-9-25)10-17-16-12-15(23)5-6-18(16)24-22(17)27/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,24,27)/b17-10-.
What are the key properties of (3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
(3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 396.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-fluoro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 127050203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).