3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one

C17H15ClN2O — CID 2741418

IUPAC3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one
SMILESCN(C)c1ccc(C=C2C(=O)Nc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H15ClN2O/c1-20(2)12-8-7-11(15(18)10-12)9-14-13-5-3-4-6-16(13)19-17(14)21/h3-10H,1-2H3,(H,19,21)
InChIKeyYBMZSLAEMRUDNV-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.90
Rot. Bonds2

About 3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one

3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one (PubChem CID 2741418) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one
PubChem CID2741418
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one
SMILESCN(C)c1ccc(C=C2C(=O)Nc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H15ClN2O/c1-20(2)12-8-7-11(15(18)10-12)9-14-13-5-3-4-6-16(13)19-17(14)21/h3-10H,1-2H3,(H,19,21)
InChIKeyYBMZSLAEMRUDNV-UHFFFAOYSA-N
XLogP3.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one (CID 2741418) is 3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one is CN(C)c1ccc(C=C2C(=O)Nc3ccccc32)c(Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is YBMZSLAEMRUDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-20(2)12-8-7-11(15(18)10-12)9-14-13-5-3-4-6-16(13)19-17(14)21/h3-10H,1-2H3,(H,19,21).
What are the key properties of 3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one?
3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 298.77 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 2741418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).