5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one

C17H20BrNO — CID 80500093

IUPAC5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Br)C3CC4CC4C3)cc21
InChIInChI=1S/C17H20BrNO/c1-17(2)13-8-9(3-4-14(13)19-16(17)20)15(18)12-6-10-5-11(10)7-12/h3-4,8,10-12,15H,5-7H2,1-2H3,(H,19,20)
InChIKeyWSZWZFYFXLDZHY-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.40
Rot. Bonds2

About 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one

5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 80500093) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID80500093
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Br)C3CC4CC4C3)cc21
InChIInChI=1S/C17H20BrNO/c1-17(2)13-8-9(3-4-14(13)19-16(17)20)15(18)12-6-10-5-11(10)7-12/h3-4,8,10-12,15H,5-7H2,1-2H3,(H,19,20)
InChIKeyWSZWZFYFXLDZHY-UHFFFAOYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.40
H-Bond Donors ≤ 51
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-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one (CID 80500093) is 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(C(Br)C3CC4CC4C3)cc21.
What is the InChIKey of 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is WSZWZFYFXLDZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-17(2)13-8-9(3-4-14(13)19-16(17)20)15(18)12-6-10-5-11(10)7-12/h3-4,8,10-12,15H,5-7H2,1-2H3,(H,19,20).
What are the key properties of 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one?
5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 334.26 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80500093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).