(3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one

C25H30FN3O — CID 10158325

IUPAC(3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one
SMILESO=C1Nc2cc(F)ccc2/C1=C/CNc1ccc(CCCCN2CCCCC2)cc1
InChIInChI=1S/C25H30FN3O/c26-20-9-12-22-23(25(30)28-24(22)18-20)13-14-27-21-10-7-19(8-11-21)6-2-5-17-29-15-3-1-4-16-29/h7-13,18,27H,1-6,14-17H2,(H,28,30)/b23-13-
InChIKeyFOOXVTHNSIFEPW-QRVIBDJDSA-N
MW407.53 g/mol
LogP5.08
Rot. Bonds8

About (3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one

(3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one (PubChem CID 10158325) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is (3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one
PubChem CID10158325
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name(3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one
SMILESO=C1Nc2cc(F)ccc2/C1=C/CNc1ccc(CCCCN2CCCCC2)cc1
InChIInChI=1S/C25H30FN3O/c26-20-9-12-22-23(25(30)28-24(22)18-20)13-14-27-21-10-7-19(8-11-21)6-2-5-17-29-15-3-1-4-16-29/h7-13,18,27H,1-6,14-17H2,(H,28,30)/b23-13-
InChIKeyFOOXVTHNSIFEPW-QRVIBDJDSA-N
XLogP5.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-4-methyl-3-[2-[4-(2-piperidin-1-ylethyl)anilino]ethylidene]-1H-indol-2-one
CID 147391764
[4-[4-(4-fluorophenyl)butyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 70381756
3-[(2,5-difluorophenyl)methylidene]-6-fluoro-1H-indol-2-one
CID 66640531
5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68993944
2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 140621005
6-fluoro-3-(3-pyrrolidin-1-ylpropylamino)-1,3-dihydroindol-2-one
CID 43203891
4-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 65023588
1-phenyl-3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 110314409
N-ethyl-4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxamide;hydrochloride
CID 70476620
6-fluoro-3-[[4-(4-piperidin-1-ylbutyl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605125
N-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-piperidin-1-ylacetamide
CID 25449003
3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid
CID 69380185

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one (CID 10158325) is (3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one is O=C1Nc2cc(F)ccc2/C1=C/CNc1ccc(CCCCN2CCCCC2)cc1.
What is the InChIKey of (3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one?
The InChIKey is FOOXVTHNSIFEPW-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H30FN3O/c26-20-9-12-22-23(25(30)28-24(22)18-20)13-14-27-21-10-7-19(8-11-21)6-2-5-17-29-15-3-1-4-16-29/h7-13,18,27H,1-6,14-17H2,(H,28,30)/b23-13-.
What are the key properties of (3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one?
(3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one has a molecular weight of 407.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-fluoro-3-[2-[4-(4-piperidin-1-ylbutyl)anilino]ethylidene]-1H-indol-2-one is sourced from PubChem (CID 10158325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).