4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one

C19H17F2N3O — CID 91567295

IUPAC4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one
SMILESO=C1Nc2cccc(F)c2C1=CN(c1ccccc1)N1CCC(F)C1
InChIInChI=1S/C19H17F2N3O/c20-13-9-10-23(11-13)24(14-5-2-1-3-6-14)12-15-18-16(21)7-4-8-17(18)22-19(15)25/h1-8,12-13H,9-11H2,(H,22,25)
InChIKeyVNCCIJPVVCOGKR-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.58
Rot. Bonds3

About 4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one

4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one (PubChem CID 91567295) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one
PubChem CID91567295
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one
SMILESO=C1Nc2cccc(F)c2C1=CN(c1ccccc1)N1CCC(F)C1
InChIInChI=1S/C19H17F2N3O/c20-13-9-10-23(11-13)24(14-5-2-1-3-6-14)12-15-18-16(21)7-4-8-17(18)22-19(15)25/h1-8,12-13H,9-11H2,(H,22,25)
InChIKeyVNCCIJPVVCOGKR-UHFFFAOYSA-N
XLogP3.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one
CID 91162252
5-fluoro-3-[(N-piperidin-1-ylanilino)methylidene]-1H-indol-2-one
CID 91061245
(3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one
CID 69272128
(3Z)-4-(2-fluorophenyl)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;(3R)-3-hydroxypyrrolidine-1-carbaldehyde
CID 142153429
2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 72637793
4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72637705
(3E)-5-methyl-3-[(N-methylanilino)methylidene]-1H-indol-2-one
CID 113196655
(3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 10226359
(3Z)-3-ethylidene-4-methyl-1H-indol-2-one
CID 58635316
(2Z)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetic acid
CID 82276593
3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
CID 72637754
(3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one
CID 59077537

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one?
The IUPAC name of 4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one (CID 91567295) is 4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one.
What is the SMILES notation for 4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one?
The canonical SMILES for 4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one is O=C1Nc2cccc(F)c2C1=CN(c1ccccc1)N1CCC(F)C1.
What is the InChIKey of 4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one?
The InChIKey is VNCCIJPVVCOGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c20-13-9-10-23(11-13)24(14-5-2-1-3-6-14)12-15-18-16(21)7-4-8-17(18)22-19(15)25/h1-8,12-13H,9-11H2,(H,22,25).
What are the key properties of 4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one?
4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one has a molecular weight of 341.36 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(N-(3-fluoropyrrolidin-1-yl)anilino)methylidene]-1H-indol-2-one is sourced from PubChem (CID 91567295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).