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

C16H12ClNO — CID 2347102

IUPAC(3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
SMILESCc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C16H12ClNO/c1-10-2-4-11(5-3-10)8-14-13-7-6-12(17)9-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+
InChIKeyNGJXLSKZTWAXSA-RIYZIHGNSA-N
MW269.73 g/mol
LogP4.14
Rot. Bonds1

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

(3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one (PubChem CID 2347102) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is (3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
PubChem CID2347102
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name(3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
SMILESCc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C16H12ClNO/c1-10-2-4-11(5-3-10)8-14-13-7-6-12(17)9-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+
InChIKeyNGJXLSKZTWAXSA-RIYZIHGNSA-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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Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one (CID 2347102) is (3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one is Cc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1.
What is the InChIKey of (3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is NGJXLSKZTWAXSA-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H12ClNO/c1-10-2-4-11(5-3-10)8-14-13-7-6-12(17)9-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+.
What are the key properties of (3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[(4-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 (3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 2347102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).