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

C21H23NO3 — CID 25197364

IUPAC(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)C)cc1)C2
InChIInChI=1S/C21H23NO3/c1-22(2)13-15-7-5-14(6-8-15)9-17-10-16-11-19(24-3)20(25-4)12-18(16)21(17)23/h5-9,11-12H,10,13H2,1-4H3/b17-9+
InChIKeyYSIUWNDMUWINQD-RQZCQDPDSA-N
MW337.42 g/mol
LogP3.59
Rot. Bonds5

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

(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one (PubChem CID 25197364) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
PubChem CID25197364
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)C)cc1)C2
InChIInChI=1S/C21H23NO3/c1-22(2)13-15-7-5-14(6-8-15)9-17-10-16-11-19(24-3)20(25-4)12-18(16)21(17)23/h5-9,11-12H,10,13H2,1-4H3/b17-9+
InChIKeyYSIUWNDMUWINQD-RQZCQDPDSA-N
XLogP3.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one (CID 25197364) is (2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)C)cc1)C2.
What is the InChIKey of (2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is YSIUWNDMUWINQD-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H23NO3/c1-22(2)13-15-7-5-14(6-8-15)9-17-10-16-11-19(24-3)20(25-4)12-18(16)21(17)23/h5-9,11-12H,10,13H2,1-4H3/b17-9+.
What are the key properties of (2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 337.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 25197364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).