(3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one

C16H12BrNO — CID 112979029

IUPAC(3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=C/c2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C16H12BrNO/c1-18-15-8-3-2-7-13(15)14(16(18)19)10-11-5-4-6-12(17)9-11/h2-10H,1H3/b14-10+
InChIKeyPKHMMYNAEOMVOW-GXDHUFHOSA-N
MW314.18 g/mol
LogP3.97
Rot. Bonds1

About (3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one

(3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one (PubChem CID 112979029) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is (3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one
PubChem CID112979029
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name(3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=C/c2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C16H12BrNO/c1-18-15-8-3-2-7-13(15)14(16(18)19)10-11-5-4-6-12(17)9-11/h2-10H,1H3/b14-10+
InChIKeyPKHMMYNAEOMVOW-GXDHUFHOSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one?
The IUPAC name of (3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one (CID 112979029) is (3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one?
The canonical SMILES for (3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one is CN1C(=O)/C(=C/c2cccc(Br)c2)c2ccccc21.
What is the InChIKey of (3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one?
The InChIKey is PKHMMYNAEOMVOW-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H12BrNO/c1-18-15-8-3-2-7-13(15)14(16(18)19)10-11-5-4-6-12(17)9-11/h2-10H,1H3/b14-10+.
What are the key properties of (3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one?
(3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one has a molecular weight of 314.18 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 112979029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).