(2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one

C16H12ClNO — CID 12825920

IUPAC(2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one
SMILESCN1/C(=C/c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C16H12ClNO/c1-18-14-5-3-2-4-13(14)16(19)15(18)10-11-6-8-12(17)9-7-11/h2-10H,1H3/b15-10+
InChIKeyTZCMZNXJQIJRCF-XNTDXEJSSA-N
MW269.73 g/mol
LogP4.01
Rot. Bonds1

About (2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one

(2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one (PubChem CID 12825920) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is (2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one.

Molecular Properties

Compound Name(2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one
PubChem CID12825920
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name(2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one
SMILESCN1/C(=C/c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C16H12ClNO/c1-18-14-5-3-2-4-13(14)16(19)15(18)10-11-6-8-12(17)9-7-11/h2-10H,1H3/b15-10+
InChIKeyTZCMZNXJQIJRCF-XNTDXEJSSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one
CID 14297753
(2E)-1-methyl-2-[[4-(N-phenylanilino)phenyl]methylidene]indol-3-one
CID 58621800
(2Z)-2-[(4-chlorophenyl)methylidene]-10-methylimidazo[2,1-b]quinazoline-3,5-dione
CID 14468293
3-[(4-fluorophenyl)methylidene]-1-methylindol-2-one
CID 964242
(3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one
CID 135073524
1-methyl-3-[(4-phenylphenyl)methylidene]indol-2-one
CID 4209070
(2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one
CID 59748679
(3Z)-3-[(4-chlorophenyl)methylidene]-1,5-dimethylindol-2-one
CID 142044807
5-[(4-chlorophenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 898928
(3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
CID 42600725
(2E)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 24762442
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one?
The IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one (CID 12825920) is (2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one.
What is the SMILES notation for (2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one?
The canonical SMILES for (2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one is CN1/C(=C/c2ccc(Cl)cc2)C(=O)c2ccccc21.
What is the InChIKey of (2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one?
The InChIKey is TZCMZNXJQIJRCF-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H12ClNO/c1-18-14-5-3-2-4-13(14)16(19)15(18)10-11-6-8-12(17)9-7-11/h2-10H,1H3/b15-10+.
What are the key properties of (2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one?
(2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one has a molecular weight of 269.73 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one is sourced from PubChem (CID 12825920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).