6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one

C13H14BrN5O — CID 43703115

IUPAC6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one
SMILESCC(NC1C(=O)Nc2cc(Br)ccc21)c1nncn1C
InChIInChI=1S/C13H14BrN5O/c1-7(12-18-15-6-19(12)2)16-11-9-4-3-8(14)5-10(9)17-13(11)20/h3-7,11,16H,1-2H3,(H,17,20)
InChIKeyIJTVWTJUUVDRNU-UHFFFAOYSA-N
MW336.19 g/mol
LogP1.92
Rot. Bonds3

About 6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one

6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one (PubChem CID 43703115) has the molecular formula C13H14BrN5O and a molecular weight of 336.19 g/mol. Its IUPAC name is 6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one
PubChem CID43703115
Molecular FormulaC13H14BrN5O
Molecular Weight336.19 g/mol
Exact Mass335.04
IUPAC Name6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one
SMILESCC(NC1C(=O)Nc2cc(Br)ccc21)c1nncn1C
InChIInChI=1S/C13H14BrN5O/c1-7(12-18-15-6-19(12)2)16-11-9-4-3-8(14)5-10(9)17-13(11)20/h3-7,11,16H,1-2H3,(H,17,20)
InChIKeyIJTVWTJUUVDRNU-UHFFFAOYSA-N
XLogP1.92
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-3-(heptan-2-ylamino)-1,3-dihydroindol-2-one
CID 43572711
5-bromo-3-[1-(3-bromophenyl)ethylamino]-1,3-dihydroindol-2-one
CID 43673277
5-bromo-3-[1-(4-fluorophenyl)ethylamino]-1,3-dihydroindol-2-one
CID 43201955
5-bromo-3-[1-(2-chlorophenyl)ethylamino]-1,3-dihydroindol-2-one
CID 43094852
6-bromo-3-(3,5-dimethylanilino)-1,3-dihydroindol-2-one
CID 43195433
4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 65342783
6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one
CID 43616930
5-bromo-2-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103874904
5-bromo-3-(butan-2-ylamino)-1,3-dihydroindol-2-one
CID 43190207
6-bromo-3-(2-methoxyethylamino)-1,3-dihydroindol-2-one
CID 43190199
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thietan-3-amine
CID 130683482
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine
CID 43703015

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one?
The IUPAC name of 6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one (CID 43703115) is 6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one is CC(NC1C(=O)Nc2cc(Br)ccc21)c1nncn1C.
What is the InChIKey of 6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one?
The InChIKey is IJTVWTJUUVDRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O/c1-7(12-18-15-6-19(12)2)16-11-9-4-3-8(14)5-10(9)17-13(11)20/h3-7,11,16H,1-2H3,(H,17,20).
What are the key properties of 6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one?
6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one has a molecular weight of 336.19 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 43703115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).