2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one

C18H17NO — CID 4586381

IUPAC2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one
SMILESCN(C)C=C1C(=O)c2ccccc2C1c1ccccc1
InChIInChI=1S/C18H17NO/c1-19(2)12-16-17(13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(16)20/h3-12,17H,1-2H3
InChIKeyFWTFNAMUEBLLSF-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.46
Rot. Bonds2

About 2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one

2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one (PubChem CID 4586381) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one
PubChem CID4586381
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one
SMILESCN(C)C=C1C(=O)c2ccccc2C1c1ccccc1
InChIInChI=1S/C18H17NO/c1-19(2)12-16-17(13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(16)20/h3-12,17H,1-2H3
InChIKeyFWTFNAMUEBLLSF-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one?
The IUPAC name of 2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one (CID 4586381) is 2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one.
What is the SMILES notation for 2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one?
The canonical SMILES for 2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one is CN(C)C=C1C(=O)c2ccccc2C1c1ccccc1.
What is the InChIKey of 2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one?
The InChIKey is FWTFNAMUEBLLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c1-19(2)12-16-17(13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(16)20/h3-12,17H,1-2H3.
What are the key properties of 2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one?
2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one has a molecular weight of 263.34 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one is sourced from PubChem (CID 4586381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).