(3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one

C26H23ClFN3O3 — CID 59190306

IUPAC(3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESCN1CCCN(C(=O)c2ccc(F)c(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1
InChIInChI=1S/C26H23ClFN3O3/c1-30-9-2-10-31(12-11-30)26(33)16-3-6-22(28)21(13-16)24-8-5-18(34-24)15-20-19-14-17(27)4-7-23(19)29-25(20)32/h3-8,13-15H,2,9-12H2,1H3,(H,29,32)/b20-15+
InChIKeyINVWNQRXSPFOJI-HMMYKYKNSA-N
MW479.94 g/mol
LogP5.01
Rot. Bonds3

About (3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one (PubChem CID 59190306) has the molecular formula C26H23ClFN3O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is (3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
PubChem CID59190306
Molecular FormulaC26H23ClFN3O3
Molecular Weight479.94 g/mol
Exact Mass479.14
IUPAC Name(3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESCN1CCCN(C(=O)c2ccc(F)c(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1
InChIInChI=1S/C26H23ClFN3O3/c1-30-9-2-10-31(12-11-30)26(33)16-3-6-22(28)21(13-16)24-8-5-18(34-24)15-20-19-14-17(27)4-7-23(19)29-25(20)32/h3-8,13-15H,2,9-12H2,1H3,(H,29,32)/b20-15+
InChIKeyINVWNQRXSPFOJI-HMMYKYKNSA-N
XLogP5.01
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one with MolForge

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Launch Full Analysis

Related Compounds

Ccg-203971
CID 71681561
CX-6258
CID 44545852
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-hydroxypropyl)benzamide
CID 59190121
3-[5-[(E)-(7-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 59190170
(E)-3-(5-((2-oxoindolin-3-ylidene)methyl)furan-2-yl)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 59190179
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 59190198
N-cyclopropyl-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 59190242
5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]ethylidene]-1H-indol-2-one
CID 66772114
5-Chloro-3-((5-(3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl)furan-2-yl)methylene)indolin-2-one
CID 66774402
(3E)-5-chloro-3-[[5-[3-(1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 68032650
5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one
CID 70692372
N-(4-chlorophenyl)-3-fluoro-1-(3-(furan-2-yl)benzoyl)piperidine-3-carboxamide
CID 121317931

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one (CID 59190306) is (3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one is CN1CCCN(C(=O)c2ccc(F)c(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1.
What is the InChIKey of (3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is INVWNQRXSPFOJI-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H23ClFN3O3/c1-30-9-2-10-31(12-11-30)26(33)16-3-6-22(28)21(13-16)24-8-5-18(34-24)15-20-19-14-17(27)4-7-23(19)29-25(20)32/h3-8,13-15H,2,9-12H2,1H3,(H,29,32)/b20-15+.
What are the key properties of (3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 479.94 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 59190306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).