(3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one

C18H22BrNO2 — CID 10642508

IUPAC(3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one
SMILESCN1C(=O)[C@](C)(C2CCCCC2)c2cc(C(=O)CBr)ccc21
InChIInChI=1S/C18H22BrNO2/c1-18(13-6-4-3-5-7-13)14-10-12(16(21)11-19)8-9-15(14)20(2)17(18)22/h8-10,13H,3-7,11H2,1-2H3/t18-/m1/s1
InChIKeyJYPUJZIMWKYAOQ-GOSISDBHSA-N
MW364.28 g/mol
LogP4.08
Rot. Bonds3

About (3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one

(3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one (PubChem CID 10642508) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is (3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one.

Molecular Properties

Compound Name(3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one
PubChem CID10642508
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC Name(3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one
SMILESCN1C(=O)[C@](C)(C2CCCCC2)c2cc(C(=O)CBr)ccc21
InChIInChI=1S/C18H22BrNO2/c1-18(13-6-4-3-5-7-13)14-10-12(16(21)11-19)8-9-15(14)20(2)17(18)22/h8-10,13H,3-7,11H2,1-2H3/t18-/m1/s1
InChIKeyJYPUJZIMWKYAOQ-GOSISDBHSA-N
XLogP4.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-2-piperidin-1-ylethanone
CID 5309620
1-(4-Bromobenzyl)-5-methyl-isatin
CID 17680296
1H-Indole-2,3-dione, 5-methyl-1-(phenylmethyl)-
CID 2200620
1,5-Diacetylindoline
CID 3280850
2-(4-Acetylphenyl)-4-Methyl-1h-Isoindole-1,3(2h)-Dione
CID 46840165
2-chloro-1-[1-(cyclohexylcarbonyl)-2,3-dihydro-1H-indol-5-yl]ethanone
CID 1447917
5-(3-Acetyl-phenyl)-3,3-dimethyl-1,3-dihydro-indol-2-one
CID 44344079
2-(4-acetylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 4665984
1-(1-Acetyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 5307589
N-[(1-Acetyl-2,3-dihydro-1H-indol-5-YL)methyl]-4-(diethylamino)benzamide
CID 16033219
1-[(3-fluorophenyl)methyl]-5-(4-methylpiperidine-1-carbonyl)-3H-indol-2-one
CID 71840604
N-(4-Acetylphenyl)-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990928

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one?
The IUPAC name of (3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one (CID 10642508) is (3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one.
What is the SMILES notation for (3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one?
The canonical SMILES for (3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one is CN1C(=O)[C@](C)(C2CCCCC2)c2cc(C(=O)CBr)ccc21.
What is the InChIKey of (3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one?
The InChIKey is JYPUJZIMWKYAOQ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22BrNO2/c1-18(13-6-4-3-5-7-13)14-10-12(16(21)11-19)8-9-15(14)20(2)17(18)22/h8-10,13H,3-7,11H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one?
(3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one has a molecular weight of 364.28 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(2-bromoacetyl)-3-cyclohexyl-1,3-dimethylindol-2-one is sourced from PubChem (CID 10642508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).