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

C26H24ClN3O3 — CID 66774402

IUPAC5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESCN1CCCN(C(=O)c2cccc(-c3ccc(C=C4C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1
InChIInChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31)
InChIKeyKGBPLKOPSFDBOX-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.87
Rot. Bonds3

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

5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one (PubChem CID 66774402) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
PubChem CID66774402
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESCN1CCCN(C(=O)c2cccc(-c3ccc(C=C4C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1
InChIInChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31)
InChIKeyKGBPLKOPSFDBOX-UHFFFAOYSA-N
XLogP4.87
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ccg-203971
CID 71681561
CX-6258
CID 44545852
(1S,2S)-5'-chloro-2-(4,5-dimethyl-2-furyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956360
(1S,2S)-5'-chloro-2-(5-ethyl-2-furyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956361
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
(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
5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]ethylidene]-1H-indol-2-one
CID 66772114
(3E)-5-chloro-3-[[5-[3-(1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 68032650

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one (CID 66774402) is 5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one is CN1CCCN(C(=O)c2cccc(-c3ccc(C=C4C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1.
What is the InChIKey of 5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is KGBPLKOPSFDBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31).
What are the key properties of 5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 461.95 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 66774402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).