6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one

C16H15BrN2O — CID 84609112

IUPAC6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one
SMILESCC1C(=O)N(Cc2ccccc2)c2cc(N)c(Br)cc21
InChIInChI=1S/C16H15BrN2O/c1-10-12-7-13(17)14(18)8-15(12)19(16(10)20)9-11-5-3-2-4-6-11/h2-8,10H,9,18H2,1H3
InChIKeyGIFLALSOKAOHKB-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.68
Rot. Bonds2

About 6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one

6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one (PubChem CID 84609112) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one.

Molecular Properties

Compound Name6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one
PubChem CID84609112
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one
SMILESCC1C(=O)N(Cc2ccccc2)c2cc(N)c(Br)cc21
InChIInChI=1S/C16H15BrN2O/c1-10-12-7-13(17)14(18)8-15(12)19(16(10)20)9-11-5-3-2-4-6-11/h2-8,10H,9,18H2,1H3
InChIKeyGIFLALSOKAOHKB-UHFFFAOYSA-N
XLogP3.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one?
The IUPAC name of 6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one (CID 84609112) is 6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one.
What is the SMILES notation for 6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one?
The canonical SMILES for 6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one is CC1C(=O)N(Cc2ccccc2)c2cc(N)c(Br)cc21.
What is the InChIKey of 6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one?
The InChIKey is GIFLALSOKAOHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-10-12-7-13(17)14(18)8-15(12)19(16(10)20)9-11-5-3-2-4-6-11/h2-8,10H,9,18H2,1H3.
What are the key properties of 6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one?
6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one has a molecular weight of 331.21 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one is sourced from PubChem (CID 84609112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).