(3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one

C16H12ClNO2 — CID 2338582

IUPAC(3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C16H12ClNO2/c1-20-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+
InChIKeyVFGCMJDXLFMWON-RIYZIHGNSA-N
MW285.73 g/mol
LogP3.84
Rot. Bonds2

About (3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 2338582) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID2338582
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name(3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C16H12ClNO2/c1-20-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+
InChIKeyVFGCMJDXLFMWON-RIYZIHGNSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one (CID 2338582) is (3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one is COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of (3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is VFGCMJDXLFMWON-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-20-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+.
What are the key properties of (3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 285.73 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 2338582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).