(3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C20H18FNO3 — CID 59301192

IUPAC(3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCOCCCc1ccc2c(c1)CO/C2=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C20H18FNO3/c1-24-8-2-3-12-4-6-15-13(9-12)11-25-19(15)18-16-10-14(21)5-7-17(16)22-20(18)23/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,23)/b19-18+
InChIKeyNEQUUDOVACUORB-VHEBQXMUSA-N
MW339.37 g/mol
LogP3.76
Rot. Bonds4

About (3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

(3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 59301192) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID59301192
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name(3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCOCCCc1ccc2c(c1)CO/C2=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C20H18FNO3/c1-24-8-2-3-12-4-6-15-13(9-12)11-25-19(15)18-16-10-14(21)5-7-17(16)22-20(18)23/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,23)/b19-18+
InChIKeyNEQUUDOVACUORB-VHEBQXMUSA-N
XLogP3.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 59301192) is (3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is COCCCc1ccc2c(c1)CO/C2=C1/C(=O)Nc2ccc(F)cc21.
What is the InChIKey of (3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is NEQUUDOVACUORB-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-24-8-2-3-12-4-6-15-13(9-12)11-25-19(15)18-16-10-14(21)5-7-17(16)22-20(18)23/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,23)/b19-18+.
What are the key properties of (3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 339.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 59301192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).