(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one

C20H21NO3 — CID 6012476

IUPAC(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIInChI=1S/C20H21NO3/c1-21(2)16-7-5-13(6-8-16)9-15-10-14-11-18(23-3)19(24-4)12-17(14)20(15)22/h5-9,11-12H,10H2,1-4H3/b15-9+
InChIKeyHDVCLPMRJWHUAA-OQLLNIDSSA-N
MW323.39 g/mol
LogP3.59
Rot. Bonds4

About (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one

(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one (PubChem CID 6012476) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
PubChem CID6012476
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIInChI=1S/C20H21NO3/c1-21(2)16-7-5-13(6-8-16)9-15-10-14-11-18(23-3)19(24-4)12-17(14)20(15)22/h5-9,11-12H,10H2,1-4H3/b15-9+
InChIKeyHDVCLPMRJWHUAA-OQLLNIDSSA-N
XLogP3.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Donepezil
CID 3152
Donepezil Hydrochloride
CID 5741
4-Dimethylamino-3',4'-dimethoxychalcone
CID 6156423
2-((1-Benzylpiperidin-4-yl)methylene)-5,6-dimethoxyindan-1-one, (E)-
CID 10762160
(R)-donepezil
CID 1150567
(E)-2-{4-[(Dimethylamino)methyl]benzylidene}-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 25197364
2-(1-Benzyl-piperidin-3-ylmethyl)-5,6-dimeth-oxy-indan-1-one
CID 129824804
4-Acetyl-2-methoxyphenyl methyl(phenyl)carbamate
CID 890771
(S)-donepezil
CID 969462
2-[3-(1-Benzyl-piperidin-4-yl)-propyl]-5,6-dimethoxy-indan-1-one
CID 9822679
2-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-5,6-dimethoxy-indan-1-one; hydrochloride
CID 9930479
Dehydrodonepezil
CID 10179996

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one (CID 6012476) is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2.
What is the InChIKey of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is HDVCLPMRJWHUAA-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H21NO3/c1-21(2)16-7-5-13(6-8-16)9-15-10-14-11-18(23-3)19(24-4)12-17(14)20(15)22/h5-9,11-12H,10H2,1-4H3/b15-9+.
What are the key properties of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 323.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 6012476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).