2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate

C19H16NO2- — CID 53315749

IUPAC2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate
SMILESCN(CC(=O)[O-])c1ccc(/C=C2\C=Cc3ccccc32)cc1
InChIInChI=1S/C19H17NO2/c1-20(13-19(21)22)17-10-6-14(7-11-17)12-16-9-8-15-4-2-3-5-18(15)16/h2-12H,13H2,1H3,(H,21,22)/p-1/b16-12+
InChIKeyTVEQNPWARFOQHF-FOWTUZBSSA-M
MW290.34 g/mol
LogP2.44
Rot. Bonds4

About 2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate

2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate (PubChem CID 53315749) has the molecular formula C19H16NO2- and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate.

Molecular Properties

Compound Name2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate
PubChem CID53315749
Molecular FormulaC19H16NO2-
Molecular Weight290.34 g/mol
Exact Mass290.12
IUPAC Name2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate
SMILESCN(CC(=O)[O-])c1ccc(/C=C2\C=Cc3ccccc32)cc1
InChIInChI=1S/C19H17NO2/c1-20(13-19(21)22)17-10-6-14(7-11-17)12-16-9-8-15-4-2-3-5-18(15)16/h2-12H,13H2,1H3,(H,21,22)/p-1/b16-12+
InChIKeyTVEQNPWARFOQHF-FOWTUZBSSA-M
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate?
The IUPAC name of 2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate (CID 53315749) is 2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate.
What is the SMILES notation for 2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate?
The canonical SMILES for 2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate is CN(CC(=O)[O-])c1ccc(/C=C2\C=Cc3ccccc32)cc1.
What is the InChIKey of 2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate?
The InChIKey is TVEQNPWARFOQHF-FOWTUZBSSA-M. The full InChI is InChI=1S/C19H17NO2/c1-20(13-19(21)22)17-10-6-14(7-11-17)12-16-9-8-15-4-2-3-5-18(15)16/h2-12H,13H2,1H3,(H,21,22)/p-1/b16-12+.
What are the key properties of 2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate?
2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate has a molecular weight of 290.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-inden-1-ylidenemethyl]-N-methylanilino]acetate is sourced from PubChem (CID 53315749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).