6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one

C16H12ClNO3 — CID 78212058

IUPAC6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(C=C2C(=O)Nc3cc(Cl)ccc32)ccc1O
InChIInChI=1S/C16H12ClNO3/c1-21-15-7-9(2-5-14(15)19)6-12-11-4-3-10(17)8-13(11)18-16(12)20/h2-8,19H,1H3,(H,18,20)
InChIKeyJBPHRNIKVNCWPR-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.55
Rot. Bonds2

About 6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one

6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 78212058) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID78212058
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(C=C2C(=O)Nc3cc(Cl)ccc32)ccc1O
InChIInChI=1S/C16H12ClNO3/c1-21-15-7-9(2-5-14(15)19)6-12-11-4-3-10(17)8-13(11)18-16(12)20/h2-8,19H,1H3,(H,18,20)
InChIKeyJBPHRNIKVNCWPR-UHFFFAOYSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 3486422
6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
(3Z)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 67357920
(3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one
CID 21370180
(3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
CID 21370046
6-fluoro-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66985431
(3E)-6-chloro-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 72710618
(3Z)-6-chloro-3-[(3-chloro-4-fluorophenyl)methylidene]-1H-indol-2-one
CID 86620116
4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzaldehyde
CID 90683183
6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 4809559
3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 5012571
(3Z)-3-benzylidene-6-chloro-1H-indol-2-one
CID 962904

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one (CID 78212058) is 6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(C=C2C(=O)Nc3cc(Cl)ccc32)ccc1O.
What is the InChIKey of 6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is JBPHRNIKVNCWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-21-15-7-9(2-5-14(15)19)6-12-11-4-3-10(17)8-13(11)18-16(12)20/h2-8,19H,1H3,(H,18,20).
What are the key properties of 6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one?
6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 301.73 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 78212058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).