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

C16H12ClNO2 — CID 66632701

IUPAC6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(C=C2C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C16H12ClNO2/c1-20-12-5-2-10(3-6-12)8-14-13-7-4-11(17)9-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)
InChIKeyQDKZNLNLCWQQDT-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.84
Rot. Bonds2

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

6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 66632701) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID66632701
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(C=C2C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C16H12ClNO2/c1-20-12-5-2-10(3-6-12)8-14-13-7-4-11(17)9-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)
InChIKeyQDKZNLNLCWQQDT-UHFFFAOYSA-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 6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one (CID 66632701) is 6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one is COc1ccc(C=C2C(=O)Nc3cc(Cl)ccc32)cc1.
What is the InChIKey of 6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is QDKZNLNLCWQQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-20-12-5-2-10(3-6-12)8-14-13-7-4-11(17)9-15(13)18-16(14)19/h2-9H,1H3,(H,18,19).
What are the key properties of 6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one?
6-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 6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 66632701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).