(3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one

C29H22ClNO4 — CID 160890783

IUPAC(3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2cccc(C(=O)CCC(O)c3ccccc3)c2)o1
InChIInChI=1S/C29H22ClNO4/c30-21-9-11-25-23(16-21)24(29(34)31-25)17-22-10-14-28(35-22)20-8-4-7-19(15-20)27(33)13-12-26(32)18-5-2-1-3-6-18/h1-11,14-17,26,32H,12-13H2,(H,31,34)/b24-17+
InChIKeyORJYWNJYHSMVJW-JJIBRWJFSA-N
MW483.95 g/mol
LogP6.79
Rot. Bonds7

About (3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one (PubChem CID 160890783) has the molecular formula C29H22ClNO4 and a molecular weight of 483.95 g/mol. Its IUPAC name is (3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
PubChem CID160890783
Molecular FormulaC29H22ClNO4
Molecular Weight483.95 g/mol
Exact Mass483.12
IUPAC Name(3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2cccc(C(=O)CCC(O)c3ccccc3)c2)o1
InChIInChI=1S/C29H22ClNO4/c30-21-9-11-25-23(16-21)24(29(34)31-25)17-22-10-14-28(35-22)20-8-4-7-19(15-20)27(33)13-12-26(32)18-5-2-1-3-6-18/h1-11,14-17,26,32H,12-13H2,(H,31,34)/b24-17+
InChIKeyORJYWNJYHSMVJW-JJIBRWJFSA-N
XLogP6.79
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(pyridin-2-ylmethyl)benzamide
CID 72539067
5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 72539134
(3E)-3-[[5-[3-(2-cyclopropylacetyl)phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 159676343
5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride
CID 131706461
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 72539080
3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1H-indol-2-one
CID 4838804
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
(3E)-6-chloro-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 66553955
CID 91395349
CID 91395349
N-cyclopropyl-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 59190242
N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 70927308

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one (CID 160890783) is (3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one is O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2cccc(C(=O)CCC(O)c3ccccc3)c2)o1.
What is the InChIKey of (3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is ORJYWNJYHSMVJW-JJIBRWJFSA-N. The full InChI is InChI=1S/C29H22ClNO4/c30-21-9-11-25-23(16-21)24(29(34)31-25)17-22-10-14-28(35-22)20-8-4-7-19(15-20)27(33)13-12-26(32)18-5-2-1-3-6-18/h1-11,14-17,26,32H,12-13H2,(H,31,34)/b24-17+.
What are the key properties of (3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 483.95 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 160890783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).