5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one

C17H22BrNO — CID 107182248

IUPAC5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Br)C3CCCC3(C)C)ccc21
InChIInChI=1S/C17H22BrNO/c1-17(2)8-4-5-13(17)16(18)11-6-7-14-12(9-11)10-15(20)19(14)3/h6-7,9,13,16H,4-5,8,10H2,1-3H3
InChIKeyNEWWSNOMBYNWIR-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.47
Rot. Bonds2

About 5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one

5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one (PubChem CID 107182248) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one
PubChem CID107182248
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Br)C3CCCC3(C)C)ccc21
InChIInChI=1S/C17H22BrNO/c1-17(2)8-4-5-13(17)16(18)11-6-7-14-12(9-11)10-15(20)19(14)3/h6-7,9,13,16H,4-5,8,10H2,1-3H3
InChIKeyNEWWSNOMBYNWIR-UHFFFAOYSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one (CID 107182248) is 5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(Br)C3CCCC3(C)C)ccc21.
What is the InChIKey of 5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is NEWWSNOMBYNWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-17(2)8-4-5-13(17)16(18)11-6-7-14-12(9-11)10-15(20)19(14)3/h6-7,9,13,16H,4-5,8,10H2,1-3H3.
What are the key properties of 5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one?
5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 336.27 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2,2-dimethylcyclopentyl)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 107182248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).