3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one

C17H14BrNO2 — CID 3496594

IUPAC3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one
SMILESCOc1ccc(Br)cc1C=C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C17H14BrNO2/c1-19-15-6-4-3-5-13(15)14(17(19)20)10-11-9-12(18)7-8-16(11)21-2/h3-10H,1-2H3
InChIKeyOUQYDONRYTYXTP-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.97
Rot. Bonds2

About 3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one

3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one (PubChem CID 3496594) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one
PubChem CID3496594
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one
SMILESCOc1ccc(Br)cc1C=C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C17H14BrNO2/c1-19-15-6-4-3-5-13(15)14(17(19)20)10-11-9-12(18)7-8-16(11)21-2/h3-10H,1-2H3
InChIKeyOUQYDONRYTYXTP-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one (CID 3496594) is 3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one is COc1ccc(Br)cc1C=C1C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one?
The InChIKey is OUQYDONRYTYXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-19-15-6-4-3-5-13(15)14(17(19)20)10-11-9-12(18)7-8-16(11)21-2/h3-10H,1-2H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one?
3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one has a molecular weight of 344.21 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 3496594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).