(3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one

C20H14FNO — CID 25264354

IUPAC(3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(/C=C2/C(=O)Nc3ccc(F)cc32)c2cccccc1-2
InChIInChI=1S/C20H14FNO/c1-12-9-13(16-6-4-2-3-5-15(12)16)10-18-17-11-14(21)7-8-19(17)22-20(18)23/h2-11H,1H3,(H,22,23)/b18-10+
InChIKeyQJSLBNHQZCNYHL-VCHYOVAHSA-N
MW303.34 g/mol
LogP4.73
Rot. Bonds1

About (3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one

(3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one (PubChem CID 25264354) has the molecular formula C20H14FNO and a molecular weight of 303.34 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one
PubChem CID25264354
Molecular FormulaC20H14FNO
Molecular Weight303.34 g/mol
Exact Mass303.11
IUPAC Name(3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(/C=C2/C(=O)Nc3ccc(F)cc32)c2cccccc1-2
InChIInChI=1S/C20H14FNO/c1-12-9-13(16-6-4-2-3-5-15(12)16)10-18-17-11-14(21)7-8-19(17)22-20(18)23/h2-11H,1H3,(H,22,23)/b18-10+
InChIKeyQJSLBNHQZCNYHL-VCHYOVAHSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one (CID 25264354) is (3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one is Cc1cc(/C=C2/C(=O)Nc3ccc(F)cc32)c2cccccc1-2.
What is the InChIKey of (3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one?
The InChIKey is QJSLBNHQZCNYHL-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H14FNO/c1-12-9-13(16-6-4-2-3-5-15(12)16)10-18-17-11-14(21)7-8-19(17)22-20(18)23/h2-11H,1H3,(H,22,23)/b18-10+.
What are the key properties of (3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one has a molecular weight of 303.34 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 25264354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).