(3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one

C13H9BrN2O2 — CID 46233146

IUPAC(3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one
SMILESNc1ccc2c(c1)/C(=C\c1ccc(Br)o1)C(=O)N2
InChIInChI=1S/C13H9BrN2O2/c14-12-4-2-8(18-12)6-10-9-5-7(15)1-3-11(9)16-13(10)17/h1-6H,15H2,(H,16,17)/b10-6+
InChIKeyPSONXSDSWKUYET-UXBLZVDNSA-N
MW305.13 g/mol
LogP3.12
Rot. Bonds1

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

(3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one (PubChem CID 46233146) has the molecular formula C13H9BrN2O2 and a molecular weight of 305.13 g/mol. Its IUPAC name is (3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one
PubChem CID46233146
Molecular FormulaC13H9BrN2O2
Molecular Weight305.13 g/mol
Exact Mass303.98
IUPAC Name(3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one
SMILESNc1ccc2c(c1)/C(=C\c1ccc(Br)o1)C(=O)N2
InChIInChI=1S/C13H9BrN2O2/c14-12-4-2-8(18-12)6-10-9-5-7(15)1-3-11(9)16-13(10)17/h1-6H,15H2,(H,16,17)/b10-6+
InChIKeyPSONXSDSWKUYET-UXBLZVDNSA-N
XLogP3.12
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one (CID 46233146) is (3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one is Nc1ccc2c(c1)/C(=C\c1ccc(Br)o1)C(=O)N2.
What is the InChIKey of (3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is PSONXSDSWKUYET-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H9BrN2O2/c14-12-4-2-8(18-12)6-10-9-5-7(15)1-3-11(9)16-13(10)17/h1-6H,15H2,(H,16,17)/b10-6+.
What are the key properties of (3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one?
(3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 305.13 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-amino-3-[(5-bromofuran-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 46233146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).