5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one

C18H24BrNO — CID 80500189

IUPAC5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Br)CC3CCCCC3)cc21
InChIInChI=1S/C18H24BrNO/c1-18(2)14-11-13(8-9-16(14)20-17(18)21)15(19)10-12-6-4-3-5-7-12/h8-9,11-12,15H,3-7,10H2,1-2H3,(H,20,21)
InChIKeyPJIUBRCTMLIAKI-UHFFFAOYSA-N
MW350.30 g/mol
LogP5.32
Rot. Bonds3

About 5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one

5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one (PubChem CID 80500189) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is 5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one
PubChem CID80500189
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Br)CC3CCCCC3)cc21
InChIInChI=1S/C18H24BrNO/c1-18(2)14-11-13(8-9-16(14)20-17(18)21)15(19)10-12-6-4-3-5-7-12/h8-9,11-12,15H,3-7,10H2,1-2H3,(H,20,21)
InChIKeyPJIUBRCTMLIAKI-UHFFFAOYSA-N
XLogP5.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.30
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 83148974
5-[cyclobutyl(hydroxy)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500340
5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one
CID 80501207
5-(1-amino-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 83154697
5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500093
5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501162
5-[(1R)-1-aminoethyl]-3,3-dimethyl-1H-indol-2-one
CID 82758114
5-[cyclobutyl(propylamino)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500002
6-(1-bromo-2-cycloheptylethyl)-1,2,3,4-tetrahydronaphthalene
CID 114458692
5-(1-hydroxy-3-methylbutyl)-3,3-dimethyl-1H-indol-2-one
CID 79015226
5-[amino-(2-methylcyclopropyl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500009
5-[chloro-(2-methyloxolan-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500975

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one (CID 80500189) is 5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(C(Br)CC3CCCCC3)cc21.
What is the InChIKey of 5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one?
The InChIKey is PJIUBRCTMLIAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-18(2)14-11-13(8-9-16(14)20-17(18)21)15(19)10-12-6-4-3-5-7-12/h8-9,11-12,15H,3-7,10H2,1-2H3,(H,20,21).
What are the key properties of 5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one?
5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one has a molecular weight of 350.30 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80500189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).