2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione

C18H17NO2 — CID 699509

IUPAC2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione
SMILESCN(C)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO2/c1-19(2)13-9-7-12(8-10-13)11-16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,16H,11H2,1-2H3
InChIKeyAQIIYOOEJQOCQO-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.99
Rot. Bonds3

About 2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione

2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione (PubChem CID 699509) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione
PubChem CID699509
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione
SMILESCN(C)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO2/c1-19(2)13-9-7-12(8-10-13)11-16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,16H,11H2,1-2H3
InChIKeyAQIIYOOEJQOCQO-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione (CID 699509) is 2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione is CN(C)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione?
The InChIKey is AQIIYOOEJQOCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-19(2)13-9-7-12(8-10-13)11-16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,16H,11H2,1-2H3.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione?
2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione has a molecular weight of 279.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]indene-1,3-dione is sourced from PubChem (CID 699509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).