2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid

C19H14FN3O2 — CID 25034328

IUPAC2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid
SMILES[N-]=[N+]=NCc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C19H14FN3O2/c20-16-5-6-17-14(8-15(9-19(24)25)18(17)10-16)7-12-1-3-13(4-2-12)11-22-23-21/h1-8,10H,9,11H2,(H,24,25)/b14-7+
InChIKeyYEZBAAFVXWXQDA-VGOFMYFVSA-N
MW335.34 g/mol
LogP5.05
Rot. Bonds5

About 2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid

2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid (PubChem CID 25034328) has the molecular formula C19H14FN3O2 and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid
PubChem CID25034328
Molecular FormulaC19H14FN3O2
Molecular Weight335.34 g/mol
Exact Mass335.11
IUPAC Name2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid
SMILES[N-]=[N+]=NCc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C19H14FN3O2/c20-16-5-6-17-14(8-15(9-19(24)25)18(17)10-16)7-12-1-3-13(4-2-12)11-22-23-21/h1-8,10H,9,11H2,(H,24,25)/b14-7+
InChIKeyYEZBAAFVXWXQDA-VGOFMYFVSA-N
XLogP5.05
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.34
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid (CID 25034328) is 2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid is [N-]=[N+]=NCc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid?
The InChIKey is YEZBAAFVXWXQDA-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H14FN3O2/c20-16-5-6-17-14(8-15(9-19(24)25)18(17)10-16)7-12-1-3-13(4-2-12)11-22-23-21/h1-8,10H,9,11H2,(H,24,25)/b14-7+.
What are the key properties of 2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid?
2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid has a molecular weight of 335.34 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetic acid is sourced from PubChem (CID 25034328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).