(2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one

C22H18INO3 — CID 132532784

IUPAC(2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one
SMILESCC(=O)C1=C(C)O/C(=C(/I)c2ccccc2)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H18INO3/c1-13(25)18-14(2)27-20(19(23)15-9-5-4-6-10-15)22(18)16-11-7-8-12-17(16)24(3)21(22)26/h4-12H,1-3H3/b20-19+
InChIKeyUVMYRBTZNLHAEZ-FMQUCBEESA-N
MW471.29 g/mol
LogP4.60
Rot. Bonds2

About (2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one

(2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one (PubChem CID 132532784) has the molecular formula C22H18INO3 and a molecular weight of 471.29 g/mol. Its IUPAC name is (2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one.

Molecular Properties

Compound Name(2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one
PubChem CID132532784
Molecular FormulaC22H18INO3
Molecular Weight471.29 g/mol
Exact Mass471.03
IUPAC Name(2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one
SMILESCC(=O)C1=C(C)O/C(=C(/I)c2ccccc2)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H18INO3/c1-13(25)18-14(2)27-20(19(23)15-9-5-4-6-10-15)22(18)16-11-7-8-12-17(16)24(3)21(22)26/h4-12H,1-3H3/b20-19+
InChIKeyUVMYRBTZNLHAEZ-FMQUCBEESA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one?
The IUPAC name of (2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one (CID 132532784) is (2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one.
What is the SMILES notation for (2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one?
The canonical SMILES for (2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one is CC(=O)C1=C(C)O/C(=C(/I)c2ccccc2)C12C(=O)N(C)c1ccccc12.
What is the InChIKey of (2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one?
The InChIKey is UVMYRBTZNLHAEZ-FMQUCBEESA-N. The full InChI is InChI=1S/C22H18INO3/c1-13(25)18-14(2)27-20(19(23)15-9-5-4-6-10-15)22(18)16-11-7-8-12-17(16)24(3)21(22)26/h4-12H,1-3H3/b20-19+.
What are the key properties of (2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one?
(2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one has a molecular weight of 471.29 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one is sourced from PubChem (CID 132532784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).