6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one

C16H16BrN3O — CID 43616930

IUPAC6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one
SMILESCN(C)c1ccc(NC2C(=O)Nc3cc(Br)ccc32)cc1
InChIInChI=1S/C16H16BrN3O/c1-20(2)12-6-4-11(5-7-12)18-15-13-8-3-10(17)9-14(13)19-16(15)21/h3-9,15,18H,1-2H3,(H,19,21)
InChIKeyKLKLAAHGKVHGRF-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.62
Rot. Bonds3

About 6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one

6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one (PubChem CID 43616930) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one
PubChem CID43616930
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one
SMILESCN(C)c1ccc(NC2C(=O)Nc3cc(Br)ccc32)cc1
InChIInChI=1S/C16H16BrN3O/c1-20(2)12-6-4-11(5-7-12)18-15-13-8-3-10(17)9-14(13)19-16(15)21/h3-9,15,18H,1-2H3,(H,19,21)
InChIKeyKLKLAAHGKVHGRF-UHFFFAOYSA-N
XLogP3.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one?
The IUPAC name of 6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one (CID 43616930) is 6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one is CN(C)c1ccc(NC2C(=O)Nc3cc(Br)ccc32)cc1.
What is the InChIKey of 6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one?
The InChIKey is KLKLAAHGKVHGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-20(2)12-6-4-11(5-7-12)18-15-13-8-3-10(17)9-14(13)19-16(15)21/h3-9,15,18H,1-2H3,(H,19,21).
What are the key properties of 6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one?
6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one has a molecular weight of 346.23 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 43616930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).