5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one

C16H12ClNO — CID 3943244

IUPAC5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
SMILESCc1ccccc1C=C1C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H12ClNO/c1-10-4-2-3-5-11(10)8-14-13-9-12(17)6-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)
InChIKeyKPIICTYDVUUQBP-UHFFFAOYSA-N
MW269.73 g/mol
LogP4.14
Rot. Bonds1

About 5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one

5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one (PubChem CID 3943244) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
PubChem CID3943244
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
SMILESCc1ccccc1C=C1C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H12ClNO/c1-10-4-2-3-5-11(10)8-14-13-9-12(17)6-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)
InChIKeyKPIICTYDVUUQBP-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(3Z)-5-chloro-3-[(2-iodophenyl)methylidene]-1H-indol-2-one
CID 2688434
5-chloro-3-[(2,3-dichlorophenyl)methylidene]-1H-indol-2-one
CID 5133305
5-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 3967749
(3E)-5-chloro-3-[(2,4-dichlorophenyl)methylidene]-1H-indol-2-one
CID 6243320
(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one
CID 112979123
(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
5-chloro-3-[(2-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 4679336
(3Z)-5-chloro-3-[(2,6-dichlorophenyl)methylidene]-1H-indol-2-one
CID 2449460
(3E)-3-[(4-bromo-2-fluorophenyl)methylidene]-5-chloro-1H-indol-2-one
CID 7947107
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
5-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 3431448

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one (CID 3943244) is 5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one is Cc1ccccc1C=C1C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is KPIICTYDVUUQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c1-10-4-2-3-5-11(10)8-14-13-9-12(17)6-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19).
What are the key properties of 5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one?
5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 269.73 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 3943244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).