5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one

C13H16BrNO — CID 61098137

IUPAC5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one
SMILESCC(C)C(Br)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C13H16BrNO/c1-8(2)13(14)9-4-5-11-10(6-9)7-12(16)15(11)3/h4-6,8,13H,7H2,1-3H3
InChIKeySEOFGLBGDOKNAL-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.30
Rot. Bonds2

About 5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one

5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one (PubChem CID 61098137) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one
PubChem CID61098137
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one
SMILESCC(C)C(Br)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C13H16BrNO/c1-8(2)13(14)9-4-5-11-10(6-9)7-12(16)15(11)3/h4-6,8,13H,7H2,1-3H3
InChIKeySEOFGLBGDOKNAL-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(1-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61087220
5-(1-chloroethyl)-1-methyl-3H-indol-2-one
CID 61084186
5-[(1R)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82758338
5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one
CID 61097937
5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61096337
5-[bromo-(3-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61098342
5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one
CID 61097344
5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61098949
5-(1-amino-2-hydroxypropyl)-1-methyl-3H-indol-2-one
CID 116859553
5-(1,2-diamino-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 116932622
3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
CID 82116151
5-(1-bromo-2-cyclopentylethyl)-1-methyl-3H-indol-2-one
CID 61098748

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one?
The IUPAC name of 5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one (CID 61098137) is 5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one is CC(C)C(Br)c1ccc2c(c1)CC(=O)N2C.
What is the InChIKey of 5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one?
The InChIKey is SEOFGLBGDOKNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-8(2)13(14)9-4-5-11-10(6-9)7-12(16)15(11)3/h4-6,8,13H,7H2,1-3H3.
What are the key properties of 5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one?
5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one has a molecular weight of 282.18 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one is sourced from PubChem (CID 61098137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).