1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one

C19H28BrNO — CID 82259583

IUPAC1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1c2ccc(CC(C)(C)Br)cc2CC1C
InChIInChI=1S/C19H28BrNO/c1-6-15(7-2)18(22)21-13(3)10-16-11-14(8-9-17(16)21)12-19(4,5)20/h8-9,11,13,15H,6-7,10,12H2,1-5H3
InChIKeyGSDKKOOZKQVHSX-UHFFFAOYSA-N
MW366.34 g/mol
LogP5.12
Rot. Bonds5

About 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one

1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one (PubChem CID 82259583) has the molecular formula C19H28BrNO and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
PubChem CID82259583
Molecular FormulaC19H28BrNO
Molecular Weight366.34 g/mol
Exact Mass365.14
IUPAC Name1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1c2ccc(CC(C)(C)Br)cc2CC1C
InChIInChI=1S/C19H28BrNO/c1-6-15(7-2)18(22)21-13(3)10-16-11-14(8-9-17(16)21)12-19(4,5)20/h8-9,11,13,15H,6-7,10,12H2,1-5H3
InChIKeyGSDKKOOZKQVHSX-UHFFFAOYSA-N
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 55.12
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

1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259581
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 82259582
1-[5-(2-bromopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258678
2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260575
1-[5-(2-aminopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82341066
1-[5-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82341068
1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259189
2,2-dimethyl-3-(2-methyl-1-propan-2-yl-2,3-dihydroindol-5-yl)propanoic acid
CID 117203319
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82260520
1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
CID 82259375
[5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone
CID 82259316
5-[2-methyl-1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260173

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one (CID 82259583) is 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1c2ccc(CC(C)(C)Br)cc2CC1C.
What is the InChIKey of 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one?
The InChIKey is GSDKKOOZKQVHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO/c1-6-15(7-2)18(22)21-13(3)10-16-11-14(8-9-17(16)21)12-19(4,5)20/h8-9,11,13,15H,6-7,10,12H2,1-5H3.
What are the key properties of 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one?
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one has a molecular weight of 366.34 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 82259583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).