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

C26H25Cl2N3O3 — CID 131706461

IUPAC5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride
SMILESCN1CCCN(C(=O)c2cccc(-c3ccc(C=C4C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1.Cl
InChIInChI=1S/C26H24ClN3O3.ClH/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);1H
InChIKeyYYIMMVXTWBIEAG-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.29
Rot. Bonds3

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

5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride (PubChem CID 131706461) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 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;hydrochloride.

Molecular Properties

Compound Name5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride
PubChem CID131706461
Molecular FormulaC26H25Cl2N3O3
Molecular Weight498.41 g/mol
Exact Mass497.13
IUPAC Name5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride
SMILESCN1CCCN(C(=O)c2cccc(-c3ccc(C=C4C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1.Cl
InChIInChI=1S/C26H24ClN3O3.ClH/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);1H
InChIKeyYYIMMVXTWBIEAG-UHFFFAOYSA-N
XLogP5.29
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.29
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

5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 72539134
(5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 59635525
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-hydroxy-N-methylbenzamide
CID 143921870
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 72539080
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 59190107
5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]ethyl]-1,3-dihydroindol-2-one
CID 143921837
(3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 160890783
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 72539067
[3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118774871
(5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 68613540
3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1H-indol-2-one
CID 4838804
methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
CID 59190203

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;hydrochloride?
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;hydrochloride (CID 131706461) is 5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride.
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;hydrochloride?
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;hydrochloride is CN1CCCN(C(=O)c2cccc(-c3ccc(C=C4C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1.Cl.
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;hydrochloride?
The InChIKey is YYIMMVXTWBIEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3.ClH/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);1H.
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;hydrochloride?
5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride has a molecular weight of 498.41 g/mol, XLogP of 5.29, 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;hydrochloride is sourced from PubChem (CID 131706461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).