5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one

C15H12BrFN2O2 — CID 43380599

IUPAC5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one
SMILESCOc1ccc(NC2C(=O)Nc3ccc(Br)cc32)cc1F
InChIInChI=1S/C15H12BrFN2O2/c1-21-13-5-3-9(7-11(13)17)18-14-10-6-8(16)2-4-12(10)19-15(14)20/h2-7,14,18H,1H3,(H,19,20)
InChIKeyJNLADPFQIQNQJI-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.70
Rot. Bonds3

About 5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one

5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one (PubChem CID 43380599) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is 5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one
PubChem CID43380599
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC Name5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one
SMILESCOc1ccc(NC2C(=O)Nc3ccc(Br)cc32)cc1F
InChIInChI=1S/C15H12BrFN2O2/c1-21-13-5-3-9(7-11(13)17)18-14-10-6-8(16)2-4-12(10)19-15(14)20/h2-7,14,18H,1H3,(H,19,20)
InChIKeyJNLADPFQIQNQJI-UHFFFAOYSA-N
XLogP3.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one (CID 43380599) is 5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one is COc1ccc(NC2C(=O)Nc3ccc(Br)cc32)cc1F.
What is the InChIKey of 5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one?
The InChIKey is JNLADPFQIQNQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c1-21-13-5-3-9(7-11(13)17)18-14-10-6-8(16)2-4-12(10)19-15(14)20/h2-7,14,18H,1H3,(H,19,20).
What are the key properties of 5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one?
5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one has a molecular weight of 351.18 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one is sourced from PubChem (CID 43380599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).